Summary

IMPPAT Phytochemical identifier: IMPHY012413

Phytochemical name: Coleoside B

Synonymous chemical names:
coleoside b

External chemical identifiers:
CID:179289

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2)[C@]([C@H]([C@]1(O)C(C)C)O)(O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C21H32O12/c1-10(2)20(28)13(9-23)32-19(30-11-6-4-3-5-7-11)21(29,18(20)27)33-17-16(26)15(25)14(24)12(8-22)31-17/h3-7,10,12-19,22-29H,8-9H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1

InChIKey:
CLEXUMAQDPYDCU-UTCUZKGZSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)))))))[C@][C@H][C@]6O)CC)C)))O))O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2OCCCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2OCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCCC2)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: Terpenoids

NP-Likeness score: 1.871

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Chemical structure download