Summary

IMPPAT Phytochemical identifier: IMPHY009534

Phytochemical name: crosatoside B

Synonymous chemical names:
crosatoside b

External chemical identifiers:
CID:129626611, ChEBI:134473

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1

InChIKey:
BMZAMCOQJLZXCY-QLDOSHOCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, CO[C@H](C)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCOC2OCCCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(CCOC2OCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2CC2CCCCC2)CC1

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2)

NP Classifier Class: Phenylethanoids

NP-Likeness score: 2.117

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Chemical structure download