Summary

IMPPAT Phytochemical identifier: IMPHY005667

Phytochemical name: (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

Synonymous chemical names:
cimigenol

External chemical identifiers:
CID:20054872, ChEMBL:CHEMBL1651287, ZINC:ZINC000254010154

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Chemical structure information

SMILES:
C[C@@H]1C[C@@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C

InChI:
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1

InChIKey:
CNBHUROFMYCHGI-ZOJSNPSCSA-N

DeepSMILES:
C[C@@H]C[C@@H]O[C@@][C@H]6[C@@]C)CC[C@][C@H][C@@]6[C@H]9O))C))CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O))))))))))))))O[C@@H]5CO)C)C

Functional groups:
CO, C[C@@]1(C)OCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1

Scaffold Graph/Node level:
C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1

Scaffold Graph level:
C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1

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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: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.484

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Chemical structure download