Summary

IMPPAT Phytochemical identifier: IMPHY009623

Phytochemical name: Safflor Yellow B

Synonymous chemical names:
safflor yellow b

External chemical identifiers:
CID:131751452

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Chemical structure information

SMILES:
OCC(C(C(C(C(C1=C(O)/C(=C(C=Cc2ccc(cc2)O)/O)/C(=O)C(C1=O)(O)C1OC(CO)C(C(C1O)O)O)C1=C(O)/C(=C(C=C/c2ccc(cc2)O)/O)/C(=O)C(C1=O)(O)C1OC(CO)C(C(C1O)O)O)O)O)O)O

InChI:
InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-67,72-73H,13-15H2/b11-5-,12-6+,25-20-,26-21-

InChIKey:
STJDRLLBELOEQZ-IFBMSHHFSA-N

DeepSMILES:
OCCCCCCC=CO)/C=CC=Ccccccc6))O)))))))/O))/C=O)CC6=O))O)COCCO))CCC6O))O))O))))))))))C=CO)/C=CC=C/cccccc6))O)))))))/O))/C=O)CC6=O))O)COCCO))CCC6O))O))O)))))))))))O))O))O))O

Functional groups:
CO, COC, c/C=C/C(O)=C1/C(=O)CC(=O)C(C)=C1O, c/C=CC(O)=C1C(=O)CC(=O)C(C)=C1O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=CC=Cc2ccccc2)C=C(CC2=CC(=CC=Cc3ccccc3)C(=O)C(C3CCCCO3)C2=O)C(=O)C1C1CCCCO1

Scaffold Graph/Node level:
OC1C(CCCC2CCCCC2)CC(CC2CC(CCCC3CCCCC3)C(O)C(C3CCCCO3)C2O)C(O)C1C1CCCCO1

Scaffold Graph level:
CC1C(CCCC2CCCCC2)CC(CC2CC(CCCC3CCCCC3)C(C)C(C3CCCCC3)C2C)C(C)C1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.943

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Chemical structure download