Summary

IMPPAT Phytochemical identifier: IMPHY002380

Phytochemical name: Kolavic acid

Synonymous chemical names:
kolavic acid

External chemical identifiers:
CID:101281358, ZINC:ZINC000238769294

---

Chemical structure information

SMILES:
OC(=O)/C=C(/CC[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCC=C2C(=O)O)C)C

InChI:
InChI=1S/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12+/t14-,16-,19+,20+/m0/s1

InChIKey:
FMWSHZRIJXQMOO-LCZQYEALSA-N

DeepSMILES:
OC=O)/C=C/CC[C@]C)[C@@H]C)CC[C@][C@H]6CCC=C6C=O)O)))))))C))))))))C

Functional groups:
C/C(C)=C/C(=O)O, CC=C(C)C(=O)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

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: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.001

---

Chemical structure download