Summary

IMPPAT Phytochemical identifier: IMPHY008639

Phytochemical name: Marsformosanone

Synonymous chemical names:
marsformosanone

External chemical identifiers:
CID:22296838, ZINC:ZINC000137435387

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C

InChI:
InChI=1S/C30H46O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9-10,19-20,22,25H,11-18H2,1-8H3/t19-,20+,22+,25+,27-,28+,29-,30-/m1/s1

InChIKey:
AWUHBUKNSPYYTJ-JBPVSEGESA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H][C@H]6C))C=CC=C[C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C

Functional groups:
CC(C)=O, CC1=CC=C(C)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CC=C4C5CCCCC5CCC4C3CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.106

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Chemical structure download