Summary

IMPPAT Phytochemical identifier: IMPHY000617

Phytochemical name: Scabequinone

Synonymous chemical names:
scabequinone

External chemical identifiers:
CID:10801302, ZINC:ZINC000137474527

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Chemical structure information

SMILES:
CC([C@@H]1COC2=C(C1)C(=O)c1c(C2=O)occ1C)C

InChI:
InChI=1S/C15H16O4/c1-7(2)9-4-10-12(16)11-8(3)5-18-15(11)13(17)14(10)19-6-9/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1

InChIKey:
SXLMNABKMWMBRO-VIFPVBQESA-N

DeepSMILES:
CC[C@@H]COC=CC6)C=O)ccC6=O))occ5C))))))))))))C

Functional groups:
COC1=C(C)C(=O)ccC1=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(OCCC2)C(=O)c2occc21

Scaffold Graph/Node level:
OC1C2CCCOC2C(O)C2OCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCC12

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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: Cadinane sesquiterpenoids

NP-Likeness score: 2.066

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Chemical structure download