Summary

IMPPAT Phytochemical identifier: IMPHY002243

Phytochemical name: [(5R,6S,7S,8R,9R,10R,13S,17R)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate

Synonymous chemical names:
dysobinin

External chemical identifiers:
CID:101316752

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C30H38O6/c1-17(31)35-24-25-27(3,4)23(33)11-14-29(25,6)22-10-13-28(5)20(19-12-15-34-16-19)8-9-21(28)30(22,7)26(24)36-18(2)32/h9,11-12,14-16,20,22,24-26H,8,10,13H2,1-7H3/t20-,22+,24-,25-,26+,28-,29+,30-/m0/s1

InChIKey:
VFSQXYZMHUBVJU-NHOFSNDZSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]OC=O)C)))[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)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: Limonoids

NP-Likeness score: 3.291

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Chemical structure download