UCSF

ZINC13509425

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 20 No

CAS Numbers: 53-16-7 , [53-16-7]

Other Names:

"Estrone, 99%"

(+)-Estrone; 1,3,5(10)-Estratrien-3-ol-17-one; 3-Hydroxy-17-keto-estra-1,3,5-triene; 3-Hydroxyestra-1,3,5(10)-trien-17-one; 3-Hydroxyestra-1,3,5(10)-triene-17-one; 3-Hydroxyoestra-1,3,5(10)-trien-17-one; D1,3,5(10)-Estratrien-3-ol-17-one

(+)-Estrone;1,3,5(10)-Estratrien-3-ol-17-one;3-Hydroxy-17-keto-estra-1,3,5-triene;3-Hydroxyestra-1,3,5(10)-trien-17-one;3-Hydroxyestra-1,3,5(10)-triene-17-one;3-Hydroxyoestra-1,3,5(10)-trien-17-one;D1,3,5(10)-Estratrien-3-ol-17-one

(13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one

(13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one; 1,3,5(10)-Estratrien-3-ol-17-one; 1,3,5(10)-Oestratrien-3-ol-17-one; 3-Hydroxy-1,3,5(10)-estratrien-17-one; 3-Hydroxy-17-keto-estra-1,3,5-triene; 3-Hydroxy-1

(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

(8R,9S,13S,14S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

1,3,5(10)-Estratrien-3-ol-17-one

1,3,5(10)-Estratrien-3-ol-17-one; 1,3,5(10)-Oestratrien-3-ol-17-one; 3-Hydroxy-17-keto-estra-1,3,5-triene; 3-Hydroxy-17-keto-oestra-1,3,5-triene; 3-Hydroxy-oestra-1,3,5(10)-trien-17-one; 3-Hydroxyestra-1,3,5(10)-trien-17-one; 3-Hydroxyestra-1,3,5(10)-trie

1,3,5(10)-Oestratrien-3-ol-17-one

3-08-00-01171 (Beilstein Handbook Reference)

3-Hydroxy-1,3,5(10)-estratrien-17-one

3-Hydroxy-1,3,5(10)-estratrien-17-one; 53-16-7; C00468; Estrone

3-Hydroxy-17-keto-estra-1,3,5-triene

3-Hydroxy-17-keto-oestra-1,3,5-triene

3-hydroxy-estra-1,3,5(10)-trien-17-one

3-Hydroxy-oestra-1,3,5(10)-trien-17-one

3-Hydroxyestra-1,3,5(10)-trien-17-one

3-Hydroxyestra-1,3,5(10)-triene-17-one

37242-41-4

46573_FLUKA

46573_RIEDEL

53-16-7

53-16-7; D00067; Estrone (JAN/USP/INN); Estrone (TN)

86C77018-146D-4603-ACEA-CA0D8C4F1E2C

AB00382990

AC-1395

AC1L1LBE

ACon0_000083

ACon1_000122

Aquacrine

BIDD:ER0145

Bio-0668

bmse000549

BPBio1_000868

BRD-A37959677-001-02-9

BRD-K81839095-001-04-6

BRN 1915077

BSPBio_000788

C00468

CCRIS 285

CHEBI:14220; CHEBI:23971; CHEBI:4870

CHEBI:17263

CHEMBL1405

CID5870

CMC_13458

Crinovaryl

Cristallovar

Crystogen

D00067

D004970

DAP001020

DB00655

delta-1,3,5-estratrien-3-beta-ol-17-one

delta-1,3,5-Estratrien-3beta-ol-17-one

delta-1,3,5-oestratrien-3-beta-ol-17-one

delta-1,3,5-Oestratrien-3beta-ol-17-one

Destrone

Disynformon

E 9750

E(sub 1)

E0026

E1274_SIGMA

E9750_SIGMA

EINECS 200-164-5

Endofolliculina

Esterone

estr-

estra-1(10),2,4-trien-17-one, 3-hydroxy-

Estra-1,3,5(10)-trien-17-one, 3-hydroxy-

Estrin

Estrogenic substance

Estrol

Estron

Estrona

Estrona [INN-Spanish]

Estrona [Spanish]

Estrone (BAN

Estrone (E1)

Estrone (JAN/USP/INN)

Estrone (TN)

Estrone [Usan:Inn]

Estrone, (+-)-Isomer

Estrone, (8 alpha)-Isomer

Estrone, (9 beta)-Isomer

Estrone, 99+%

Estrone-A

estrone; follicular hormone; folliculin; oestrone

Estronum

Estronum [INN-Latin]

Estrovarin

Estrugenone

Estrusol

EU-0100513

FDA

Fem-O-Gen

Femestrone Inj.

Femestrone Injection

Femidyn

Fermidyn

Folikrin

Folipex

Folisan

Follestrine

Follestrol

Follicular hormone

Folliculin

Folliculine

Folliculine Benzoate

Follicunodis

Follidrin

Glandubolin

GSS 33

Hauck Brand of Estrone

Hiestrone

HMS1570H10

HMS2090E22

Hormestrin

Hormofollin

Hormovarine

HSDB 3324

Hyrex Brand of Estrone

INN

Kestrone

Ketodestrin

Ketohydroxy-Estratriene

Ketohydroxyestrin

Ketohydroxyoestrin

Ketophydroxyestrin

Kolpon

LMST02010004

LS-64884

MEGxm0_000444

Menagen

Menformon

Menformon A

Mestronaq

MFCD00003620

MFCD09025556

MLS000028475

MLS001077340

MLS002695951

MolPort-001-742-529

NATURAL ESTROGENIC SUBSTANCE-ESTRONE

NCGC00023643-03

NCGC00023643-04

NCGC00023643-05

NCGC00023643-06

NCGC00023643-10

NCGC00179433-01

NCGC00179433-02

NCGC00179433-03

nchembio.76-comp37

NSC 9699

Oestrin

Oestroform

Oestrone

Oestrone [Steroidal Oestrogens]

Oestrone, Estrone

Oestrone

Oestronum

Oestroperos

Ogen

OVEX

Ovex (tablets)

Ovifollin

Oxohydroxyoestrin

Penncap M

Perlatan

Prestwick0_000914

Prestwick1_000914

Prestwick2_000914

Prestwick3_000914

Progynon

S1665_Selleck

SGCUT00128

Sinafid M-48

SMP1_000123

SMR000058338

Solliculin

SPBio_002977

Spectrum5_002047

STK801833

Theelin

Thelestrin

Thelykinin

Thynestron

Tokokin

to_000049

Unden

Unden (pharmaceutical)

Unden (pharmaceutical) (VAN)

Unigen

UNII-2DI9HA706A

USP)

Vortech Brand of Estrone

Wehgen

Wynestron

Wynestronpencap M

[2,4,6,7-3H]-E1

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 7.14 -7.63 1 2 0 37 270.372 0

Vendor Notes

Note Type Comments Provided By
biological_source Obt. from human pregnancy urine and from pregnant mares' urine. Also a trace constit. of plant tissues, e.g. seeds of date (Phoenix dactylifera) and pomegranate (Punica gran ZereneX Building Blocks
Mp [°C] 258 - 261 Acros Organics
MP 267 - 276 Enamine Building Blocks
MP 267...276 Enamine Building Blocks
ALOGPS_SOLUBILITY 3.94e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% APIChem
UniProt Database Links ABCA8_HUMAN; ABCCB_HUMAN; CP191_CARAU; CP191_PIG; CP192_CARAU; CP192_PIG; CP193_PIG; CP19A_ANGJA; CP19A_BOVIN; CP19A_CALJA; CP19A_CANFA; CP19A_CAPHI; CP19A_CHICK; CP19A_COTJA; CP19A_HORSE; CP19A_HUMAN; CP19A_ICTPU; CP19A_LAGAC; CP19A_MOUSE; CP19A_ORENI; C ChEBI
PUBCHEM_PATENT_ID EP0555845A3; US3962416; US5391776; WO1996016332A1; WO1997011374A1 IBM Patent Data
Patent Database Links EP1082319; EP1535618; EP1550447; EP1834959; EP1862167; EP1944041; US2002007073; US2003114431; US2003171346; US2005131005; US2005165039; US2005171186; US2005227971; US2006036098; US2006258661; US2006281761; US2007189977; US2007191321; US2007196323; US20071 ChEBI
mechanism Estrogen IBScreen Bioactives
Target Estrogen/progestogen Receptor Selleck Chemicals
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H351: Suspected of causing cancer; H312: Harmful in contact with skin; H317: May cause an allergic skin reaction; H332: Harmful if inhaled; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H361f: Acros Organics
Target Others Selleck Chemicals
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R40: Limited evidence of a carcinogenic effect.; R42/43: May cause sensitisation by inhalation and skin contact.; R62: Possible risk of impaired fertility.; R63: Possible risk of ha Acros Organics
Reactome Database Links REACT_25243; REACT_6874; REACT_9954 ChEBI
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
biological_use Used therapeutically in combination with other natural estrogens IBScreen Bioactives
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.43 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 96 0.49 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.45 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.48 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.53 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 26 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.49 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.7 0.64 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2.1 0.61 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.49 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.7 0.64 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1135 0.42 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 330 0.45 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 120 0.48 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 120 0.48 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 166 0.47 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.70 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Cytosolic sulfonation of small molecules
Endogenous sterols
Estrogen biosynthesis

Reactome Annotations from Targets (via Uniprot)

Description Species
Estrogen biosynthesis
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
The canonical retinoid cycle in rods (twilight vision)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.