Summary

IMPPAT Phytochemical identifier: IMPHY000221

Phytochemical name: Canscoradione

Synonymous chemical names:
canscoradione

External chemical identifiers:
CID:102239710

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Chemical structure information

SMILES:
CC(=CCC(=O)C([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C

InChI:
InChI=1S/C30H46O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,25H,10-18H2,1-8H3/t20?,21-,25-,28+,29-,30+/m0/s1

InChIKey:
PUCBHXZDWTYXPB-XYIAKJIBSA-N

DeepSMILES:
CC=CCC=O)C[C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)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: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 2.987

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Chemical structure download