Summary

IMPPAT Phytochemical identifier: IMPHY006835

Phytochemical name: Nimbolidin A

Synonymous chemical names:
nimbolidin a

External chemical identifiers:
CID:21123503, ZINC:ZINC000255247366

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Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@](C)(C2=C(C)[C@@H](C[C@@H]2OC(=O)C)c2ccoc2)[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H]3[C@]1(C)[C@@H](OC(=O)C)C[C@H]([C@@]3(C)CO2)OC(=O)C

InChI:
InChI=1S/C40H48O12/c1-21-27(26-14-15-47-19-26)16-28(49-22(2)41)33(21)40(7)29(17-32(44)46-8)39(6)31(51-24(4)43)18-30(50-23(3)42)38(5)20-48-34(35(38)39)36(40)52-37(45)25-12-10-9-11-13-25/h9-15,19,27-31,34-36H,16-18,20H2,1-8H3/t27-,28+,29-,30-,31+,34-,35+,36-,38-,39+,40-/m1/s1

InChIKey:
NOANSNPNWFTAEY-WNNCTZNVSA-N

DeepSMILES:
COC=O)C[C@H][C@]C)C=CC)[C@@H]C[C@@H]5OC=O)C)))))cccoc5))))))))[C@H]OC=O)cccccc6))))))))[C@H][C@@H][C@]6C)[C@@H]OC=O)C)))C[C@H][C@@]6C)CO9)))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C(C2=CC(c3ccoc3)CC2)CC2CCCC3COC1C32)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C(C2CCC(C3CCOC3)C2)CC2CCCC3COC1C32)C1CCCCC1

Scaffold Graph level:
CC(CC1C(C2CCC(C3CCCC3)C2)CC2CCCC3CCC1C32)C1CCCCC1

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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: 2.332

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Chemical structure download