Summary

IMPPAT Phytochemical identifier: IMPHY004095

Phytochemical name: Oxyallobetulin

Synonymous chemical names:
lactone a, oxyallobetulin

External chemical identifiers:
CID:304256

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Chemical structure information

SMILES:
OC1CCC2(C(C1(C)C)CCC1(C2CCC2C1(C)CCC13C2C(OC3=O)C(C)(C)CC1)C)C

InChI:
InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3

InChIKey:
BVJDDPRBYGBPKD-UHFFFAOYSA-N

DeepSMILES:
OCCCCCC6C)C))CCCC6CCCC6C)CCCC6COC5=O)))CC)C)CC6)))))))))))))C)))))C

Functional groups:
CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23

Scaffold Graph/Node level:
OC1OC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23

Scaffold Graph level:
CC1CC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23

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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: 3.074

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Chemical structure download