Summary

IMPPAT Phytochemical identifier: IMPHY016552

Phytochemical name: Calcitriol

Synonymous chemical names:
calcitriol

External chemical identifiers:
CID:5280453, ChEMBL:CHEMBL846, ChEBI:17823, ZINC:ZINC000100015048, FDASRS:FXC9231JVH, SureChEMBL:SCHEMBL3245, MolPort-002-045-698

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Chemical structure information

SMILES:
O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1

InChI:
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

InChIKey:
GMRQFYUYWCNGIN-NKMMMXOESA-N

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

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

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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: Vitamin D3 and derivatives

NP-Likeness score: 2.652

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Chemical structure download