Summary

IMPPAT Phytochemical identifier: IMPHY010368

Phytochemical name: Cascaroside B

Synonymous chemical names:
cascaroside b

External chemical identifiers:
CID:14605093, ChEBI:80736, ZINC:ZINC000255235519, FDASRS:39GRF8ND7D

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Chemical structure information

SMILES:
OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1

InChIKey:
MNAYRSRTNMVAPR-OPEXUXIQSA-N

DeepSMILES:
OCcccO)ccc6)[C@H][C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cccc6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(C2CCCCO2)c2cccc(OC3CCCCO3)c21

Scaffold Graph/Node level:
OC1C2CCCCC2C(C2CCCCO2)C2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1C2CCCCC2C(C2CCCCC2)C2CCCC(CC3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.917

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Chemical structure download