Summary

IMPPAT Phytochemical identifier: IMPHY010208

Phytochemical name: Safflor yellow a

Synonymous chemical names:
safflor yellow a

Chemical structure information

SMILES:
OCC1OC2C(C(C1O)O)OC1=C2C(=O)C(=C(C1(O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C27H30O16/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)43-26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-39H,7-8H2/b6-3+/t12?,13-,16-,17?,19+,20?,21-,22?,23?,26+,27?/m1/s1

InChIKey:
OLTYHTFFNVRCGW-BRESOZKGSA-N

DeepSMILES:
OCCOCCCC6O))O))OC=C5C=O)C=CC6O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))C=O)/C=C/cccccc6))O

Functional groups:
CO, COC, c/C=C/C(=O)C1=C(O)C(O)(O[C@@H](C)OC)C2=C(CCO2)C1=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)C1=CC(OC2CCCCO2)C2=C(C1=O)C1OCCCC1O2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CC(OC2CCCCO2)C2OC3CCCOC3C2C1O

Scaffold Graph level:
CC(CCC1CCCCC1)C1CC(CC2CCCCC2)C2CC3CCCCC3C2C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.769

---

Chemical structure download