Summary

IMPPAT Phytochemical identifier: IMPHY003788

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

Synonymous chemical names:
21-episerratriol

External chemical identifiers:
CID:91895438, ZINC:ZINC000033830999, MolPort-035-706-404

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Chemical structure information

SMILES:
OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C

InChI:
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25-,27-,28+,29+,30+/m0/s1

InChIKey:
VYUNCIDAMBNEFU-CLLDTJQCSA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H]C=CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))C7))))))C)))))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: 2.945

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Chemical structure download