Summary

IMPPAT Phytochemical identifier: IMPHY008610

Phytochemical name: Nantenoside B

Synonymous chemical names:
nantenoside b

External chemical identifiers:
CID:122194515, ChEMBL:CHEMBL3629700, ZINC:ZINC000473145625

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O

InChI:
InChI=1S/C22H22O10/c23-10-13-1-5-14(6-2-13)30-22-20(29)19(28)21(17(11-24)31-22)32-18(27)8-4-12-3-7-15(25)16(26)9-12/h1-10,17,19-22,24-26,28-29H,11H2/b8-4+/t17-,19-,20-,21-,22-/m1/s1

InChIKey:
BKWKAIUBTKATHZ-NDHXDJGDSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))C=O)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC(Oc2ccccc2)OC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OC2CCCCC2)OC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)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: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.825

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Chemical structure download