Summary

IMPPAT Phytochemical identifier: IMPHY008434

Phytochemical name: Lupanone

Synonymous chemical names:
lupanone

External chemical identifiers:
CID:129730785

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Chemical structure information

SMILES:
CC(C1CC[C@]2(C1C1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)C(=O)CCC1(C)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)17-18-28(6)21(25(20)27)9-10-23-29(28,7)16-12-22-26(3,4)14-13-24(31)30(22,23)8/h19-23,25H,9-18H2,1-8H3/t20?,21?,22?,23?,25?,27-,28-,29-,30+/m1/s1

InChIKey:
NLTVGCSJCAMTNB-HPEVILAGSA-N

DeepSMILES:
CCCCC[C@]C5CCCC[C@@][C@]6C)CC%10)))C)CCC[C@]6C)C=O)CCC6C)C)))))))))))))))C)))))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCC3C4CCC5CCCC5C4CCC3C12

Scaffold Graph/Node level:
OC1CCCC2CCC3C4CCC5CCCC5C4CCC3C12

Scaffold Graph level:
CC1CCCC2CCC3C4CCC5CCCC5C4CCC3C12

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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: 2.795

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Chemical structure download