Summary

IMPPAT Phytochemical identifier: IMPHY006832

Phytochemical name: 2-Butenoic acid, 2-methyl-, (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-7,9-bis(acetyloxy)-2-(3-furanyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-5-hydroxy-1,6b,9a,12a-tetramethyl-2

Synonymous chemical names:
nimbolinin b

External chemical identifiers:
CID:6440564

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@](C2[C@]1(C)C1=C(C)[C@@H](CC1OC(C2)O)c1ccco1)(C)C(CC3OC(=O)C)OC(=O)C)C)C

InChI:
InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)15-26(43-20(5)37)34(30,7)24-14-27(38)44-23-13-21(22-11-10-12-40-22)18(3)28(23)35(24,31)8/h9-12,21,23-27,29-31,38H,13-16H2,1-8H3/b17-9+/t21-,23?,24?,25?,26?,27?,29-,30+,31-,33-,34+,35-/m1/s1

InChIKey:
AMWGLRNNROPNBO-JKXNYECQSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@@H]OC[C@][C@H]5[C@]C[C@]9C)C=CC)[C@@H]CC5OCC%10)O)))))cccco5))))))))))C)CCC6OC=O)C)))))OC=O)C))))))C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CC1c1ccco1)OCCC1C2CC2OCC3CCCC1C32

Scaffold Graph/Node level:
C1COC(C2CC3OCCC4C(CC5OCC6CCCC4C65)C3C2)C1

Scaffold Graph level:
C1CCC(C2CC3CCCC4C(CC5CCC6CCCC4C65)C3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.81

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Chemical structure download