Summary

IMPPAT Phytochemical identifier: IMPHY011547

Phytochemical name: Salannic acid

Synonymous chemical names:
nimbidic acid, salannic (nimbidic) acid, salannic acid

External chemical identifiers:
CID:185704, ZINC:ZINC000100501932

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Chemical structure information

SMILES:
OC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)[C@@H](O)C[C@H]([C@@]3(C)CO2)O

InChI:
InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15-,16-,17-,18+,21-,22+,23-,24-,25+,26-/m1/s1

InChIKey:
QMEMRUDWBPMCGJ-SRSHEJQUSA-N

DeepSMILES:
OC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@H][C@@H][C@]6C)[C@@H]O)C[C@H][C@@]6C)CO9)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32

Scaffold Graph/Node level:
C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23

Scaffold Graph level:
C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1

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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: 3.225

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Chemical structure download