Summary

IMPPAT Phytochemical identifier: IMPHY010569

Phytochemical name: Safflamin C

Synonymous chemical names:
safflamin c, safflomin c

External chemical identifiers:
CID:101616857

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1(O)C(=O)C(=C(/C=C/c2ccc(cc2)O)O)C(=C(C1=O)C(c1ccc(cc1)O)CC(=O)O)O

InChI:
InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18?/t17?,19-,23-,25+,26-,29-,30?/m1/s1

InChIKey:
UCXUCVMTWJPTSS-KGDKVMLCSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))CO)C=O)C=C/C=C/cccccc6))O)))))))O))C=CC6=O))Ccccccc6))O)))))CC=O)O)))))O

Functional groups:
CC(=O)O, CO, COC, c/C=C/C(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(Cc2ccccc2)C(=O)C1C1CCCCO1

Scaffold Graph/Node level:
OC1C(CCCC2CCCCC2)CC(CC2CCCCC2)C(O)C1C1CCCCO1

Scaffold Graph level:
CC1C(CCCC2CCCCC2)CC(CC2CCCCC2)C(C)C1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.486

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Chemical structure download