Summary
SMILES: OC[C@H]1O[C@@H](Oc2c3C(=O)C[C@H](Oc3cc(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1InChIKey: UBFTZAGDGOMJQE-SACPXRHSSA-N
DeepSMILES: OC[C@H]O[C@@H]OccC=O)C[C@H]Oc6ccc%10O))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CC(c2ccccc2)Oc2cccc(OC3CCCCO3)c21
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12
Functional groups: CO; cC(C)=O; cO; cOC; cO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavanones
Synonymous chemical names:neocarthamin
External chemical identifiers:CID:46173973; ChEBI:81267; ZINC:ZINC000056874725
Chemical structure download