Summary

IMPPAT Phytochemical identifier: IMPHY005267

Phytochemical name: (9R,10R,13S,14S,17R)-17-[(2R)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-2,3-dihydrofuran-4-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Synonymous chemical names:
nimbocinone

External chemical identifiers:
CID:184503

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Chemical structure information

SMILES:
OC[C@@H]([C@H]([C@@H]1OC=C(C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)O)C

InChI:
InChI=1S/C30H46O4/c1-18(16-31)26(33)23-15-19(17-34-23)20-9-13-30(6)22-7-8-24-27(2,3)25(32)11-12-28(24,4)21(22)10-14-29(20,30)5/h7,17-18,20-21,23-24,26,31,33H,8-16H2,1-6H3/t18-,20-,21-,23+,24?,26+,28+,29-,30+/m0/s1

InChIKey:
AIPJHGJDKFLPMI-GAWIFWETSA-N

DeepSMILES:
OC[C@@H][C@H][C@@H]OC=CC5)[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6C)C))))))))))))))C)))))))))O))C

Functional groups:
CC(C)=O, CC1=COCC1, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC=C3C2CCC2C(C4=COCC4)CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)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: 2.965

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Chemical structure download