Summary

IMPPAT Phytochemical identifier: IMPHY011239

Phytochemical name: Carnosol

Synonymous chemical names:
carnosol, picrosalvin

External chemical identifiers:
CID:442009, ChEMBL:CHEMBL218693, ChEBI:3429, ZINC:ZINC000003871891, FDASRS:483O455CKD, SureChEMBL:SCHEMBL42365, MolPort-016-580-725

---

Chemical structure information

SMILES:
O=C1O[C@H]2C[C@@H]3[C@]1(CCCC3(C)C)c1c2cc(c(c1O)O)C(C)C

InChI:
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1

InChIKey:
XUSYGBPHQBWGAD-PJSUUKDQSA-N

DeepSMILES:
O=CO[C@H]C[C@@H][C@]6CCCC6C)C)))))cc6cccc6O))O))CC)C

Functional groups:
COC(C)=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3CCCCC13c1ccccc12

Scaffold Graph/Node level:
OC1OC2CC3CCCCC31C1CCCCC21

Scaffold Graph level:
CC1CC2CC3CCCCC13C1CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 2.67

---

Chemical structure download