Summary

IMPPAT Phytochemical identifier: IMPHY011537

Phytochemical name: Precocene I

Synonymous chemical names:
6-demethoxy ageratochromene, 6-demethoxy-ageratochromene (precocene i), 7-methoxy-2,2-dimethychromene (preocene 1), 7-methoxy-2,2-dimethyl chromen c (precocene 1), 7-methoxy-2,2-dimethyl- chromene, 7-methoxy-2,2-dimethylchromene

External chemical identifiers:
CID:28619, ChEMBL:CHEMBL451866, ChEBI:8368, ZINC:ZINC000000406976, FDASRS:25HLF91DGR, SureChEMBL:SCHEMBL118080, MolPort-003-927-513

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Chemical structure information

SMILES:
COc1ccc2c(c1)OC(C=C2)(C)C

InChI:
InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

InChIKey:
CPTJXGLQLVPIGP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)OCC=C6))C)C

Functional groups:
cC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC1

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Merohemiterpenoids

NP-Likeness score: 1.782

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Chemical structure download