UCSF

ZINC31356870

Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2009 29 Yes

CAS Numbers: 50-14-6 , [50-14-6]

Other Names:

"Vitamin D2, 98% [40000 IU/mg]"

(+)-Vitamin D2; (3-beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10,(19),22-tetraen-3-ol; (3S,5Z,7E,14xi,17alpha,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol; 9,10-Seco(5Z,7E,22E)-5,7,10(19),22-ergostatetraen-3-ol; 9,10-Secoergosta-5,7,10(19),22-tetraen-3-beta-ol

(+)-Vitamin D2;(5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol;22-Tetraen 3beta 9,10,Secoergosta-5,7,10(19)-ol;4-Methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]-Cyclohexanol;9,10-Secoergosta-5,7,10(19

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol; (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol; (3beta,5Z,7E,22E)-9,10-secoergos

(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol; (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol; (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol; Vitamina D2; activated ergosterol; calciferol; ercalciol; oleovitami

(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol

calci-

erg-

50-14-6; C05441; Ergocalciferol; Vitamin D2

50-14-6; Calciferol (TN); D00187; Drisdol (TN); Ergocalciferol (JP16/USP)

50-14-6; Calciferol; Prestwick_554

BAN

Buco-D

Calciferol

Calciferon 2

CHEBI:23937; CHEBI:10007

Condacaps

Condocaps

Condol

Crtron

Crystallina

D-Arthin

D-Tracetten

Daral

Davitamon D

Davitin

De-Rat Concentrate

Decaps

Dee-Osterol

Dee-Ron

Dee-Ronal

Dee-Roual

Deltalin

Deratol

Detalup

Diactol

Divit Urto

Doral

Drisdol

Ercalciol

Ergocalciferol (BAN

Ergocalciferol (FDA

Ergocalciferol (Vitamin D2) skeleton

ergocalciferol; ergocalciferolum

Ergorone

Ergosterol Activated

Ergosterol, Irradiated

Ertron

FDA

Fortodyl

Geltabs

Hi-Deratol

Infron

INN

JAN

Metadee

MFCD00166988

MFCD03935351

Mulsiferol

Mykostin

N/A

Novovitamin-D

Oleovitamin D

Oleovitamin D, Synthetic

Oleovitamin D2

Ostelin

Radiostol

Radstein

Radsterin

Rodine C

Shock-Ferol

Shock-Ferol Sterogyl

Sterogyl

Synthetic Vitamin D

USP)

Uvesterol-D

Vio-D

Viostdrol

Viosterol

Viosterol in Oil

Vitamin d

Vitamin D 2

Vitamin D2

Vitamin D2 (Ergocalciferol)

Vitamin D2, 99%

Vitamin-D2-[2H3]

Vitavel-D

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) 7.42 14.04 -2.32 1 1 0 20 396.659 5

Vendor Notes

Note Type Comments Provided By
Mp [°C] 115 - 119 Acros Organics
ALOGPS_SOLUBILITY 4.33e-04 g/l DrugBank-nutriceuticals
Therapy antirachitic vitamin SMDC Pharmakon
therap antirachitic vitamin; LD50 (rat) 56 mg/kg po MicroSource Spectrum
UniProt Database Links CP2R1_HUMAN; CP2R1_MOUSE; CPVDH_PSEAH ChEBI
Target DNA/RNA Synthesis Selleck Chemicals
Patent Database Links EP1559430; EP1983044; US2005014211; US2005277171 ChEBI
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H311: Toxic in contact with skin; H330: Fatal if inhaled; H372: Causes damage to organs through prolonged or repeated exposure if swallowed 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; P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P304 + P340: IF INHALED: Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed. Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed.; R26: Very toxic by inhalation.; R48/25: Toxic : danger of serious damage to health by prolonged exposure if swallowed. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water.; 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
Hazard T+: Very toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-1-O Hepatitis C Virus (cluster #1 Of 5), Other Other 3800 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3800 0.26 Functional ≤ 10μM

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