Summary

SMILES: OC(=O)C[C@H]([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C
InChI: InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19-,21-,22-,25+,26-,27+,28-/m1/s1
InChIKey: ZIKZPLSIAVHITA-GBCWXVSRSA-N
DeepSMILES: OC=O)C[C@H][C@@]C)[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@@H]7cccoc5)))))))))))C)))))C))))CO)C)C))))OC=O)C
Scaffold Graph/Node/Bond level: O=C1OC(c2ccoc2)C2CCC3CCCC(=O)C3C23OC13
Scaffold Graph/Node level: OC1CCCC2CCC3C(C4CCOC4)OC(O)C4OC34C12
Scaffold Graph level: CC1CC(C2CCCC2)C2CCC3CCCC(C)C3C23CC13
Functional groups: CC(=O)O; CC(=O)OC; CC(C)=O; CO; C[C@]12CCOC(=O)[C@H]1O2; coc

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids

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Synonymous chemical names:
nomilinic acid

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External chemical identifiers:
CID:76315917; ChEMBL:CHEMBL2269933; ZINC:ZINC000103293798

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Chemical structure download