Summary

IMPPAT Phytochemical identifier: IMPHY000658

Phytochemical name: Chlorohyssopifolin A

Synonymous chemical names:
hyrcanin

External chemical identifiers:
CID:100281

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Chemical structure information

SMILES:
ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1C1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@](CCl)(O)C

InChI:
InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15?,18-,19+/m0/s1

InChIKey:
NUVAJKJDTZTFLK-JZEHSGLZSA-N

DeepSMILES:
ClC[C@@]O)[C@@H]O)C[C@@H][C@H]5COC=O)C=C)[C@@H]5[C@H]CC%10=C)))OC=O)[C@]CCl))O)C

Functional groups:
C=C(C)C, C=C1CCOC1=O, CCl, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)C(=O)OC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCCC32)C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.322

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Chemical structure download