Summary

IMPPAT Phytochemical identifier: IMPHY002534

Phytochemical name: Zeanoside B

Synonymous chemical names:
zeanoside a

External chemical identifiers:
CID:13988327

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cccc3c2[nH]c(=O)cc3C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t9-,12-,13+,14-,16-/m1/s1

InChIKey:
GRKTWUMXBYWXNZ-JCILWVLBSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6[nH]c=O)cc6C=O)O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(OC3CCCCO3)c2[nH]1

Scaffold Graph/Node level:
OC1CCC2CCCC(OC3CCCCO3)C2N1

Scaffold Graph level:
CC1CCC2CCCC(CC3CCCCC3)C2C1

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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-Likeness score: 1.212

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Chemical structure download