Summary

IMPPAT Phytochemical identifier: IMPHY007785

Phytochemical name: (1aR,3aS,7aR)-6-chloro-5-[(Z)-1-chloroprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione

Synonymous chemical names:
chloromycorrhizin a

External chemical identifiers:
CID:6441902

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Chemical structure information

SMILES:
C/C=C(/C1=C(Cl)C(=O)[C@@]23[C@](C1=O)(O)OC([C@@H]3C2)(C)C)Cl

InChI:
InChI=1S/C14H14Cl2O4/c1-4-6(15)8-9(16)11(18)13-5-7(13)12(2,3)20-14(13,19)10(8)17/h4,7,19H,5H2,1-3H3/b6-4-/t7-,13+,14+/m0/s1

InChIKey:
AXISNCBNWIBCID-CUEYWHJQSA-N

DeepSMILES:
C/C=C/C=CCl)C=O)[C@][C@]C6=O))O)OC[C@@H]5C6))C)C))))))))Cl

Functional groups:
C/C=C(Cl)C1=C(Cl)C(=O)C[C@](O)(OC)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C23CC2COC13

Scaffold Graph/Node level:
OC1CCC(O)C23CC2COC13

Scaffold Graph level:
CC1CCC(C)C23CC2CCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Spirovetivane sesquiterpenoids

NP-Likeness score: 1.647

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Chemical structure download