Summary

IMPPAT Phytochemical identifier: IMPHY013677

Phytochemical name: Manglupenone

Synonymous chemical names:
manglupenone(lup-20(29)-en-3-on-30-ol)

External chemical identifiers:
CID:131751009, ChEBI:175521

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Chemical structure information

SMILES:
OCC(=C)C1CCC2(C1C1=CCC3C(C1(C)CC2)(C)CCC1C3(C)C=CC(=O)C1(C)C)C

InChI:
InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3

InChIKey:
ZQIULKXWJGSFAC-UHFFFAOYSA-N

DeepSMILES:
OCC=C)CCCCC5C=CCCCC6C)CC%10)))C)CCCC6C)C=CC=O)C6C)C)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4CCC5CCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

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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: Lupane triterpenoids

NP-Likeness score: 3.287

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Chemical structure download