Summary

IMPPAT Phytochemical identifier: IMPHY009812

Phytochemical name: (2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-

Synonymous chemical names:
nirurin [5,6,7,4'-tetrahydroxy-8-(3-methylbut-2-aryl) flavone -5-o-rutinoside]

External chemical identifiers:
CID:21120611

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(O)c(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3/t13-,18-,19+,21-,23+,24+,25-,27+,28+,31+,32-/m0/s1

InChIKey:
POYMCXRWXZAMNO-RXYNRAJXSA-N

DeepSMILES:
CC=CCccO)cO)ccc6O[C@@H]CC6=O)))cccccc6))O)))))))))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))C

Functional groups:
CC=C(C)C, CO, CO[C@@H](C)OC, 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(OC3CCCC(COC4CCCCO4)O3)c21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)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: 2.226

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Chemical structure download