Summary
IMPPAT Phytochemical identifier: IMPHY014482
Phytochemical name: Ambrosic acid
Synonymous chemical names:ambrosic acid
External chemical identifiers:CID:75368818, ChEMBL:CHEMBL4473325, ZINC:ZINC000095909427, MolPort-027-853-726
Chemical structure information
SMILES:
OC(=O)C(=C)[C@H]1C[C@]2(C)C(=O)CC[C@@]32O[C@H]1C[C@@H]3CInChI:
InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1InChIKey:
ZONXEWIGPLHXNT-ULEBWITMSA-NDeepSMILES:
OC=O)C=C)[C@H]C[C@]C)C=O)CC[C@]5O[C@H]9C[C@@H]5CFunctional groups:
C=C(C)C(=O)O, CC(C)=O, COC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCC23CCC(CCC12)O3Scaffold Graph/Node level:
OC1CCC23CCC(CCC12)O3Scaffold Graph level:
CC1CCC23CCC(CCC12)C3
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Oxanes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Pseudoguaiane sesquiterpenoids
NP-Likeness score: 3.264
Chemical structure download
