Summary

IMPPAT Phytochemical identifier: IMPHY001216

Phytochemical name: (+)-phytocassane A

Synonymous chemical names:
2beta-2-hydroxy-12,15-cassadiene-3,11-dione

External chemical identifiers:
CID:10313699, ZINC:ZINC000038482392

---

Chemical structure information

SMILES:
C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)C[C@H](O)C(=O)C1(C)C

InChI:
InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1

InChIKey:
XVEOIKIXOSKAFL-GARNVBSBSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3CC=CC(=O)C32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCCC(O)C32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCC(C)C32)C1

---

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: Cassane diterpenoids

NP-Likeness score: 3.192

---

Chemical structure download