Summary

IMPPAT Phytochemical identifier: IMPHY013078

Phytochemical name: 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o

Synonymous chemical names:
brassicoside

External chemical identifiers:
CID:12302037

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Chemical structure information

SMILES:
OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(CO)C(C(C2O)O)O)c2ccc(c(c2)OC)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3

InChIKey:
GFXVHGLRIICEQY-UHFFFAOYSA-N

DeepSMILES:
OCCOCOccoccc6=O))cO)ccc6)OCOCCO))CCC6O))O))O))))))))))))cccccc6)OC)))O))))))))CCC6O))O))OCOCCO))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c=O, cO, cOC, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1

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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: Flavonols

NP-Likeness score: 1.546

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Chemical structure download