Summary

IMPPAT Phytochemical identifier: IMPHY005039

Phytochemical name: 6-Acetylnimbandiol

Synonymous chemical names:
6-o-acetyl-nimbandiol, 6-o-acetylnimbandiol, nimbandiol, 6-o-acetyl

External chemical identifiers:
CID:52952216, ChEBI:67306, ZINC:ZINC000096085755

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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)O)OC(=O)C

InChI:
InChI=1S/C28H34O8/c1-14-17(16-8-10-34-13-16)11-18-22(14)28(5)19(12-21(31)33-6)27(4)20(30)7-9-26(3,32)24(27)23(25(28)36-18)35-15(2)29/h7-10,13,17-19,23-25,32H,11-12H2,1-6H3/t17-,18-,19-,23-,24+,25-,26-,27+,28-/m1/s1

InChIKey:
PWFKLZWNGVGKBA-WETHXUPTSA-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)O)))))))OC=O)C

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

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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: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.07

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Chemical structure download