Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002856

Phytochemical name: 3-Butylidenephthalide

Synonymous chemical names:
phthalide, butylidene, phthalide, n-butylidene, (Z)-3-butylidenephthalide

External chemical identifiers:
CID:CID_642376, ChEMBL:CHEMBL249592, ChEBI:CHEBI:68233, ZINC:ZINC000001573356, FDASRS:6GM611H175, SureChEMBL:SCHEMBL290482, MolPort-003-960-096

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Chemical structure information

SMILES:
CCC/C=C/1\OC(=O)c2c1cccc2

InChI:
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-

InChIKey:
WMBOCUXXNSOQHM-FLIBITNWSA-N

DeepSMILES:
CCC/C=C\OC=O)cc\5cccc6

Functional groups:
C/C=C1/ccC(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1OC(=O)c2ccccc21

Scaffold Graph/Node level:
CC1OC(O)C2CCCCC12

Scaffold Graph level:
CC1CC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 1.471

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Chemical structure download