Summary

IMPPAT Phytochemical identifier: IMPHY003332

Phytochemical name: Vernodalin

Synonymous chemical names:
vernodalin

External chemical identifiers:
CID:179375, ChEMBL:CHEMBL251225, ChEBI:9959, ZINC:ZINC000004098205, SureChEMBL:SCHEMBL23589779

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Chemical structure information

SMILES:
OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2

InChI:
InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1

InChIKey:
ZSXNBLOPYIJLQV-WSVVRNJXSA-N

DeepSMILES:
OCC=C)C=O)O[C@H]C[C@]C=C))COC=O)C=C)[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5

Functional groups:
C=C(C)C(=O)OC, C=C1CCOC1=O, C=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1COC(=O)C(=C)C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCC1COC(O)C(C)C12

Scaffold Graph level:
CC1CC2C(CCC3CCC(C)C(C)C32)C1C

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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: Elemane sesquiterpenoids

NP-Likeness score: 3.163

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Chemical structure download