General Information of the Compound
Compound ID
CP0082841
Compound Name
CHEBI:28934
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Synonyms
(+)-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
(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol
(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol
(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
7E677DC1-E1C4-4FC5-8F4A-BCE1857F7E87
9,10,Secoergosta-5,7,10(19),22-tetraen 3.beta.-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
Buco-D
CALCIFEROL IN A GELATIN MATRIX
CALCIFEROL, U.S.PCalciferol
Calciferol (TN)
Calciferol (vitamin D2)
Calciferolum
Calciferon 2
Component of Geltabs Vitamin D
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
Deltalin (TN)
Deratol
Detalup
Diactol
Divit urto
Drisdol
Drisdol (TN)
Ercalciol
Ergocalciferol
Ergocalciferol (D2)
Ergocalciferol (JP15/USP)
Ergocalciferol [INN:BAN:JAN]
Ergocalciferol: Vitamin D
Ergocalciferolo
Ergocalciferolo [DCIT]
Ergocalciferols
Ergocalciferolum
Ergocalciferolum [INN-Latin]
Ergorone
Ergosterol activated
Ergosterol irradiated
Ergosterol, irradiated
Ertron
Fortodyl
Geltabs
Geltabs Vitamin D
Haliver
Hi-Deratol
Hyperkil
Infron
Irradiated ergosta-5,7,22-trien-3-beta-ol
Irradiated ergosta-5,7,22-trien-3.beta.-ol
Irradiated ergosterol
Metadee
Mina D2
Mulsiferol
Mykostin
Novovitamin-D
Oleovitamin D
Oleovitamin D, Synthetic
Oleovitamin D2
Ostelin
Radiostol
Radstein
Radsterin
Rodine C
Rodinec
Shock-ferol
Shock-ferol sterogyl
Sorex C.R
Sorex C.RSterogyl
Synthetic Vitamin D
Uvesterol-D
VITAMIN D2
VITAMIN D2 WATER DISPERSABLE U.S.PVITAMIN_D2
Vigantol
Vio-D
Viostdrol
Viosterol
Viosterol in Oil
Vitamin d-2
Vitamin-D2
Vitamina D2
Vitavel-D
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Structure
Formula
C28H44O
Molecular Weight
396.659
Canonical SMILES
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
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InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
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InChIKey
MECHNRXZTMCUDQ-RKHKHRCZSA-N
CAS
8017-28-5
31316-19-5
7489-18-1
Physicochemical Property
logP
7.641
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
20.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5280793
SID: 14928009
ChEMBL ID
CHEMBL1536
DrugBank ID
DB00153
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04542, Bile salt export pump
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 75800 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Ergocalciferol )
Drug Name Ergocalciferol
Company Eli Lilly
Indication
Hypoparathyroidism
Approved
Target(s)
Vitamin D3 receptor (VDR)
Antagonist