Summary

IMPPAT Phytochemical identifier: IMPHY011185

Phytochemical name: (3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol

Synonymous chemical names:
21-episerratenediol

External chemical identifiers:
CID:12309682, ChEMBL:CHEMBL452770, ZINC:ZINC000033830992, SureChEMBL:SCHEMBL5486287, MolPort-035-706-400

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1

InChIKey:
FMUNNDDBCLRMSL-DRRPMNBXSA-N

DeepSMILES:
O[C@@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@H][C@@]C7)C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC3CCC4CCCCC4C3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Serratane triterpenoids

NP-Likeness score: 2.721

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Chemical structure download