Summary

IMPPAT Phytochemical identifier: IMPHY005738

Phytochemical name: Glaucarubol

Synonymous chemical names:
glaucarubol

External chemical identifiers:
CID:225484, ChEMBL:CHEMBL1719883

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Chemical structure information

SMILES:
O=C1OC2CC3C(=CC(C(C3(C3C42C(C1O)C(C)C(C3(OC4)O)O)C)O)O)C

InChI:
InChI=1S/C20H28O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-15,17,21-24,26H,5-6H2,1-3H3

InChIKey:
YJIBLZYQKYKXFP-UHFFFAOYSA-N

DeepSMILES:
O=COCCCC=CCCC6CC%10CC%14O))CC)CC6OC7))O))O))))))C))O))O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1

Scaffold Graph/Node level:
OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1

Scaffold Graph level:
CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 4.054

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Chemical structure download