Summary

IMPPAT Phytochemical identifier: IMPHY001011

Phytochemical name: Neocarthamin

Synonymous chemical names:
neocarthamin

External chemical identifiers:
CID:46173973, ChEBI:81267, ZINC:ZINC000056874725

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Chemical structure information

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)O

InChI:
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/s1

InChIKey:
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

Functional groups:
CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.225

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Chemical structure download