UCSF

ZINC03833824

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 26 No

Popular Name: ALDOSTERONE ALDOSTERONE

Find On: PubMed — Wikipedia — Google

CAS Number: 52-39-1

Other Names:

"Aldosterone, 97%"

(+)-aldosterone

(+)-aldosterone; (11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al; aldosterone

(+)-Aldosterone; 11beta,21-Dihydroxy-3,20-diketo-4-pregnen-18-al; 11beta,21-Dihydroxy-3,20-diketopregn-4-ene-18-al; 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al, 18,11-halbacetal; 11beta,21-Dihydroxypregn-4-ene-3,18,20-trione; 18-Formyl-11beta,21-dihydr

(11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL

(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

ster-

10328-70-8

11.beta.,21-Dihydroxypregn-4-ene-3,18,20-trione

11beta,21-Dihydroxy-3,20-diketo-4-pregnen-18-al

11beta,21-Dihydroxy-3,20-diketopregn-4-ene-18-al

11beta,21-dihydroxy-3,20-dioxo-4-pregnen-18-al

11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al, 18,11-halbacetal

11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al; 52-39-1; Aldosterone; C01780

11beta,21-dihydroxy-3,20-dioxo-pregn-4-ene-18-al

11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al

11beta,21-Dihydroxypregn-4-ene-3,18,20-trione

152-04-5

18-Aldocorticosterone

18-Formyl-11beta,21-dihydroxy-4-pregnene-3,20-dione

18-Oxocorticosterone

4-08-00-03491 (Beilstein Handbook Reference)

52-39-1

A9477_SIGMA

AC1L1L95

Aldocorten

Aldocortene

Aldocortin

Aldosterona

Aldosterona [inn-spanish]

Aldosterone (BAN

Aldosterone [INN:BAN:DCF]

Aldosterone, (+-)-Isomer

Aldosterone, (11 beta,17 alpha)-Isomer

Aldosterone, 98%

Aldosterone-[2,2,4,6,6,17,21,21-2H7]

Aldosteronum

Aldosteronum [inn-latin]

BIDD:ER0511

BRN 3224996

C01780

CHEBI:27584

CHEBI:40919; CHEBI:2563; CHEBI:22306

CHEMBL273453

CID5839

D-aldosterone

D000450

DAP001344

DB04630

DCF

EINECS 200-139-9

Electrocortin

Elektrocortin

INN

INN)

LMST02030026

LS-118602

MFCD00051136

MI

MI)

MLS001333163

MLS001333164

NCGC00164236-01

NSC 73856

NSC73856

Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11-beta)-

Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11beta)-

Reichstein X

SMR000857170

SR-01000838883

SR-01000838883-2

UNII-4964P6T9RB

ZINC03833824

Download: MOL2 SDF SMILES Flexibase

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) 1.16 5.71 -23.54 2 5 0 92 360.45 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.48e-01 g/l DrugBank-experimental
UniProt Database Links 3BHS2_HUMAN; ACTHR_HUMAN; ADML_HUMAN; ANFB_ACITR; ANFB_BOVIN; ANFB_CANFA; ANFB_FELCA; ANFB_HUMAN; ANFB_MOUSE; ANFB_OREMO; ANFB_PIG; ANFB_RAT; ANFB_SHEEP; ANFB_TAKRU; ANGT_BOVIN; ANGT_CALJA; ANGT_GORGO; ANGT_HORSE; ANGT_HUMAN; ANGT_MOUSE; ANGT_PANTR; ANGT_ ChEBI
Patent Database Links EP1438962; EP1498140; EP1505072; EP1527782; EP1553091; EP1580193; EP1669074; EP1842543; EP1854798; EP1884513; EP1886695; EP1930000; US2002115655; US2003153545; US2003236298; US2005043325; US2005059655; US2005124624; US2005159594; US2005234126; US200528285 ChEBI
Reactome Database Links REACT_10094 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.40 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_RAT P22199 Mineralocorticoid Receptor, Rat 43 0.40 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 3.8 0.45 Binding ≤ 1μM
MCR_RAT P22199 Mineralocorticoid Receptor, Rat 43 0.40 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 3.8 0.45 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 9.26829823 0.43 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Mineralocorticoid biosynthesis

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