Summary
IMPPAT Phytochemical identifier: IMPHY010068
Phytochemical name: (1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
Synonymous chemical names:antiquorin
External chemical identifiers:CID:14262777, ChEMBL:CHEMBL3781029, ZINC:ZINC000169525207
Chemical structure information
SMILES:
C=C1C[C@]23CC[C@H]4[C@@]([C@@H]3C[C@@H]1[C@H](C2=O)O)(C)CCC(=O)C4(C)CInChI:
InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19+,20-/m0/s1InChIKey:
UQKJSKXVMBIKGF-IAPRJYDESA-NDeepSMILES:
C=CC[C@@]CC[C@H][C@@][C@@H]6C[C@@H]%10[C@H]C%10=O))O)))))C)CCC=O)C6C)CFunctional groups:
C=C(C)C, CC(C)=O, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CC(=O)CCC4C2CC1CC3=OScaffold Graph/Node level:
CC1CC23CCC4CC(O)CCC4C2CC1CC3OScaffold Graph level:
CC1CCC2C(CCC34CC(C)C(CC3C)CC24)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Atisane diterpenoids
NP-Likeness score: 3.435
Chemical structure download