Summary

IMPPAT Phytochemical identifier: IMPHY015485

Phytochemical name: Androencecalinol

Synonymous chemical names:
androencecalinol

External chemical identifiers:
CID:91748878

---

Chemical structure information

SMILES:
COc1cc2OCC=Cc2cc1C=C

InChI:
InChI=1S/C12H12O2/c1-3-9-7-10-5-4-6-14-12(10)8-11(9)13-2/h3-5,7-8H,1,6H2,2H3

InChIKey:
NQHVGEQCFZFRTI-UHFFFAOYSA-N

DeepSMILES:
COcccOCC=Cc6cc%10C=C

Functional groups:
cC=C, cC=CC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC1

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.666

---

Chemical structure download