Summary

IMPPAT Phytochemical identifier: IMPHY001280

Phytochemical name: Nimbinene

Synonymous chemical names:
nimbinene

External chemical identifiers:
CID:44715635

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Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@@H](C2[C@]1(C)C(=O)CC=C2C)OC(=O)C

InChI:
InChI=1S/C28H34O7/c1-14-7-8-21(30)27(4)20(12-22(31)32-6)28(5)24-15(2)18(17-9-10-33-13-17)11-19(24)35-26(28)25(23(14)27)34-16(3)29/h7,9-10,13,18-20,23,25-26H,8,11-12H2,1-6H3/t18-,19?,20-,23?,25-,26-,27+,28-/m1/s1

InChIKey:
TXDYFFZJOSDMMR-CFMVMBKJSA-N

DeepSMILES:
COC=O)C[C@H][C@@]C)[C@H]OCC5=CC)[C@@H]C5)ccocc5))))))))))[C@@H]C[C@]6C)C=O)CC=C6C)))))))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CC2CC3OC4CC(c5ccoc5)C=C4C3CC12

Scaffold Graph/Node level:
OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12

Scaffold Graph level:
CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.772

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Chemical structure download