Summary

IMPPAT Phytochemical identifier: IMPHY003129

Phytochemical name: Allylpyrocatechol

Synonymous chemical names:
allyl-catechol, allylpyrocatechol

External chemical identifiers:
CID:292101, ZINC:ZINC000000525547, SureChEMBL:SCHEMBL346369, MolPort-002-512-265

---

Chemical structure information

SMILES:
Oc1c(CC=C)cccc1O

InChI:
InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2

InChIKey:
PARWTEYYJSDGQM-UHFFFAOYSA-N

DeepSMILES:
OccCC=C)))cccc6O

Functional groups:
C=CC, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.955

---

Chemical structure download