Summary

IMPPAT Phytochemical identifier: IMPHY006628

Phytochemical name: Valechlorine

Synonymous chemical names:
valechlorin, valechlorine

External chemical identifiers:
CID:71522011, ZINC:ZINC000207192507, MolPort-039-339-152

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Chemical structure information

SMILES:
ClC[C@@]1(O)[C@@H](OC(=O)CC(C)C)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C

InChI:
InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

InChIKey:
HHVCVAIASNFMBE-KVJIRVJXSA-N

DeepSMILES:
ClC[C@@]O)[C@@H]OC=O)CCC)C)))))C=C[C@@H]5[C@@H]OC=C6COC=O)C)))))))OC=O)CCC)C

Functional groups:
CC(=O)OC, CC(=O)O[C@H]1CC(=CC)C(C)=CO1, CCl, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCCC2CO1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.249

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Chemical structure download