Summary

IMPPAT Phytochemical identifier: IMPHY012146

Phytochemical name: Methyl dehydroabietate

Synonymous chemical names:
methyl dehydroabietate

External chemical identifiers:
CID:14697, ChEMBL:CHEMBL12798, ZINC:ZINC000001691180, FDASRS:4P47O55S2W, SureChEMBL:SCHEMBL15526779, MolPort-042-923-459

---

Chemical structure information

SMILES:
COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C

InChI:
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1

InChIKey:
PGZCJOPTDHWYES-HMXCVIKNSA-N

DeepSMILES:
COC=O)[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C

Functional groups:
COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 1.801

---

Chemical structure download