Summary

IMPPAT Phytochemical identifier: IMPHY001061

Phytochemical name: Vernodalol

Synonymous chemical names:
vernodalol

External chemical identifiers:
CID:442318, ChEMBL:CHEMBL1172876, ChEBI:9960, ZINC:ZINC000004098206

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Chemical structure information

SMILES:
COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C

InChI:
InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1

InChIKey:
FZALQGCQQJLGKE-BBNZOYGDSA-N

DeepSMILES:
COC=O)C=C)[C@@H][C@@H]OC=O)C=C)CO)))))C[C@][C@@H][C@H]6O))C=C)C=O)OC6)))))C=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OCC2CCCCC12

Scaffold Graph/Node level:
CC1C(O)OCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.733

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Chemical structure download