Summary
SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(=O)OC[C@H]2OCCc1ccc(c(c1)O)O)OInChI: InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3/t11-,15-,17+,19-/m1/s1InChIKey: NPXNCEUATMBJHB-XIANHYIHSA-N
DeepSMILES: COC=O)C=CO[C@H][C@H][C@@H]6CC=O)OC[C@H]7OCCcccccc6)O))O)))))))))))))))O
Scaffold Graph/Node/Bond level: O=C1CC2C=COCC2C(OCCc2ccccc2)CO1
Scaffold Graph/Node level: OC1CC2CCOCC2C(OCCC2CCCCC2)CO1
Scaffold Graph level: CC1CCC(CCCC2CCCCC2)C2CCCCC2C1
Functional groups: COC; COC(=O)C1=CO[C@@H](O)CC1; COC(C)=O; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: BenzenoidsClassyFire Class: Phenols
ClassyFire Subclass: Tyrosols and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Secoiridoid monoterpenoids
Synonymous chemical names:jasmolactone a
External chemical identifiers:CID:14488033; ChEMBL:CHEMBL482595; ZINC:ZINC000040938863
Chemical structure download