Summary

IMPPAT Phytochemical identifier: IMPHY014267

Phytochemical name: 6Beta,7Alpha-Dihydroxyroyleanone

Synonymous chemical names:
7alpha,6beta-dihydroxyroyleanone

External chemical identifiers:
CID:13894262

---

Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)C(=O)C(=O)C(=C2O)C(C)C

InChI:
InChI=1S/C20H28O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,15,17-18,21,23,25H,6-8H2,1-5H3/t15-,17+,18-,20+/m0/s1

InChIKey:
JPRXQAIPKMANHS-ZNWBIBPKSA-N

DeepSMILES:
O[C@@H][C@@H]O)C=C[C@@][C@@H]6CC)C)CCC6)))))C))C=O)C=O)C=C6O))CC)C

Functional groups:
CC1=C(O)C(C)=C(C)C(=O)C1=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(C1=O)C1CCCCC1CC2

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1O

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1C

---

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: 2.652

---

Chemical structure download