Summary

IMPPAT Phytochemical identifier: IMPHY006147

Phytochemical name: Vicolide C

Synonymous chemical names:
vicolide c

External chemical identifiers:
CID:76312409, ChEMBL:CHEMBL2269924, ZINC:ZINC000038656835

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Chemical structure information

SMILES:
CC[C@@H](C(=O)O[C@H]1[C@H](OC(=O)C)[C@H](C)C[C@@H](O)[C@@H]2[C@@]([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O)(C)O2)C

InChI:
InChI=1S/C22H32O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,13-19,24-25H,4,7-8H2,1-3,5-6H3/t9-,10+,13+,14+,15+,16+,17-,18+,19+,22-/m0/s1

InChIKey:
JBZUUXNUAXEKGK-AZOCKGJASA-N

DeepSMILES:
CC[C@@H]C=O)O[C@H][C@H]OC=O)C)))[C@H]C)C[C@@H]O)[C@@H][C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O))C)O3))))))))))C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CO, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3OC3CCCCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3OC3CCCCCC21

Scaffold Graph level:
CC1CC2CC3CC3CCCCCC2C1C

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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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.804

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Chemical structure download