Summary

IMPPAT Phytochemical identifier: IMPHY002305

Phytochemical name: 21alpha-Hydroxyisoglabrolide

Synonymous chemical names:
21alpha-hydroxy isoglabrolide, 21α-hydroxyisoglabrolide

External chemical identifiers:
CID:101280184, ZINC:ZINC000085508639

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Chemical structure information

SMILES:
O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]32OC(=O)[C@](C3)(C)[C@@H](C1)O)C

InChI:
InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1

InChIKey:
PTBIPWZVPOYGSK-NHSQHBDKSA-N

DeepSMILES:
O=CC=C[C@@][C@][C@H]6[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)CC[C@@][C@@]6OC=O)[C@]C5)C)[C@@H]C7)O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC23CC1CCC2CCC1C3=CC(=O)C2C3CCCCC3CCC12

Scaffold Graph/Node level:
OC1CC2C(CCC3CCC4CC32OC4O)C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC23CC1CCC2CCC1C2CCC4CCCCC4C2C(C)CC13

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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: Oleanane triterpenoids

NP-Likeness score: 3.151

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Chemical structure download