Summary

IMPPAT Phytochemical identifier: IMPHY001127

Phytochemical name: Desacetylnimbinolide

Synonymous chemical names:
desacetylnimbinolide

External chemical identifiers:
CID:102285346

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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)C2=CC(OC2=O)O)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)O

InChI:
InChI=1S/C28H34O10/c1-12-13(14-10-19(31)38-24(14)33)9-15-20(12)28(4)16(11-18(30)35-5)27(3)17(29)7-8-26(2,25(34)36-6)22(27)21(32)23(28)37-15/h7-8,10,13,15-16,19,21-23,31-32H,9,11H2,1-6H3/t13-,15-,16-,19?,21-,22+,23-,26-,27+,28-/m1/s1

InChIKey:
BVQNIBAODYOZFD-YLUOUPASSA-N

DeepSMILES:
COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1C1C=C2C(C1)OC1CC3CC=CC(=O)C3CC21

Scaffold Graph/Node level:
OC1CCCC2CC3OC4CC(C5CCOC5O)CC4C3CC12

Scaffold Graph level:
CC1CCCC1C1CC2CC3CC4CCCC(C)C4CC3C2C1

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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: 2.967

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Chemical structure download