Summary
IMPPAT Phytochemical identifier: IMPHY013092
Phytochemical name: Dryobalanone
Synonymous chemical names:dryobalanone
External chemical identifiers:CID:12309393, ZINC:ZINC000255271271
Chemical structure information
SMILES:
OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(CCC=C(C)C)OInChI:
InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1InChIKey:
UFJPCTSKTPSJTK-SGAOCFLWSA-NDeepSMILES:
OC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CCC=CC)C)))))OFunctional groups:
CC(C)=O, CC=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCCC4CCC23)C1Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Dammarane and Protostane triterpenoids
NP-Likeness score: 3.036
Chemical structure download