Summary

IMPPAT Phytochemical identifier: IMPHY001586

Phytochemical name: Isoglabrolide

Synonymous chemical names:
glabrolide, iso, isoglabrolide

External chemical identifiers:
CID:15559941

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Chemical structure information

SMILES:
O=C1C=C2C(C3(C1C1(C)CCC(C(C1CC3)(C)C)O)C)(C)CCC1(C32OC(=O)C(C3)(C)CC1)C

InChI:
InChI=1S/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3

InChIKey:
NCFVZZZXSIOSQB-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCC6CC)CCCCC6CC%10)))C)C))O))))))C))C)CCCC6OC=O)CC5)C)CC7))))))C

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

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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: 3.117

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Chemical structure download