Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004280

Phytochemical name: 6-Deacetylnimbin

Synonymous chemical names:
nimbin, 6-deacetyl, desacetylnimbin, Deacetylnimbin, deacetylnimbin

External chemical identifiers:
CID:CID_10505484, ChEMBL:CHEMBL1774398, ChEBI:CHEBI:67305, ZINC:ZINC000008382509, MolPort-003-811-433

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Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)O

InChI:
InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1

InChIKey:
CTBHKOAPXBDFPX-PQYHCQQJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OC4CC(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: 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: 2.89

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Chemical structure download