Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018034

Phytochemical name: 24,25-Dihydroxycholecalciferol

Synonymous chemical names:
24,25-Dihydroxycholecalciferol

External chemical identifiers:
CID:CID_6434253, ChEMBL:CHEMBL47183, FDASRS:0AXX2V8L5Z, SureChEMBL:SCHEMBL1242915, Molport-006-128-225

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Chemical structure information

SMILES:
O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(O)(C)C)O)C)C)/C1

InChI:
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1

InChIKey:
FCKJYANJHNLEEP-SRLFHJKTSA-N

DeepSMILES:
O[C@H]CCC=C)/C=C\C=C/CCC[C@][C@H]/6CC[C@@H]5[C@@H]CCCCO)C)C))O))))C))))))C))))))))/C6

Functional groups:
CO, C=C(C)/C(=C\C=C(/C)C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1=CC=C1CCCC2CCCC12

Scaffold Graph/Node level:
CC1CCCCC1CCC1CCCC2CCCC21

Scaffold Graph level:
CC1CCCCC1CCC1CCCC2CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Vitamin d and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Vitamin D3 and derivatives

NP-Likeness score: 2.899

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Chemical structure download