Summary

IMPPAT Phytochemical identifier: IMPHY013048

Phytochemical name: 7-Dehydroabietanone

Synonymous chemical names:
7-dehydroabietanone

External chemical identifiers:
CID:11289118, ChEMBL:CHEMBL428568, ChEBI:70574, ZINC:ZINC000013302896, SureChEMBL:SCHEMBL3706021

---

Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(cc2)C(C)C)C

InChI:
InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m0/s1

InChIKey:
ISHVJVXYPLFKAL-AZUAARDMSA-N

DeepSMILES:
O=CC[C@H]CC)C)CCC[C@@]6cc%10cccc6))CC)C))))))C

Functional groups:
cC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

---

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: 1.962

---

Chemical structure download