Summary

IMPPAT Phytochemical identifier: IMPHY002654

Phytochemical name: Nimbocinolide

Synonymous chemical names:
nimbocinolide

External chemical identifiers:
CID:13875774

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1([C@H]([C@H]3OC(=O)C(O)(C)C)O)C)C1=CC(OC1=O)O)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C32H42O10/c1-15(33)40-21-14-19-28(2,3)20(34)11-12-30(19,6)24-23(42-27(38)29(4,5)39)25(36)31(7)17(9-10-18(31)32(21,24)8)16-13-22(35)41-26(16)37/h10-13,17,19,21-25,35-36,39H,9,14H2,1-8H3/t17-,19-,21+,22?,23-,24+,25-,30-,31-,32+/m0/s1

InChIKey:
BQVRARANLWBOLS-IXTPREFVSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5[C@H][C@H]9OC=O)CO)C)C)))))O))C))C=CCOC5=O)))O))))))))))C)C=CC=O)C6C)C

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC1=CC(O)OC1=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(C5=CCOC5=O)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4O)CCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4C)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: Apotirucallane triterpenoids, Limonoids

NP-Likeness score: 3.227

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Chemical structure download