Summary

IMPPAT Phytochemical identifier: IMPHY004793

Phytochemical name: Crosatoside A

Synonymous chemical names:
crosatoside a

External chemical identifiers:
CID:44259388

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Chemical structure information

SMILES:
OCC1O[C@H](Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C([C@@H]1O)O)O[C@@H]1OC(C)[C@H](C([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3/t9?,16?,18-,19-,21?,22?,24+,26?,27+,28+/m1/s1

InChIKey:
KBVVGMZQNYSITN-RGPCCJGESA-N

DeepSMILES:
OCCO[C@H]Occcccc6OC))))cocccO)ccc6c=O)c%10O))))O)))))))))))))CC[C@@H]6O))O))O[C@@H]OCC)[C@H]C[C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c=O, cO, cOC, cO[C@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3OCCCC3OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3OCCCC3OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3CC3CCCCC3)CC2)CC2CCCCC12

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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: 2.065

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Chemical structure download