Summary

IMPPAT Phytochemical identifier: IMPHY006598

Phytochemical name: Neomangiferin

Synonymous chemical names:
7-o-beta-d-glucopyranosyl-mangiferin

External chemical identifiers:
CID:6918448, ZINC:ZINC000095627883, MolPort-028-599-818

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(cc2O)oc2c(c3=O)c(O)c(c(c2)O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1

InChIKey:
VUWOVGXVRYBSGI-IRXABLMPSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O)))occc6=O))cO)ccc6)O))[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cc(OC3CCCCO3)ccc2oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1C2CC(OC3CCCCO3)CCC2OC2CCC(C3CCCCO3)CC21

Scaffold Graph level:
CC1C2CC(CC3CCCCC3)CCC2CC2CCC(C3CCCCC3)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.899

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Chemical structure download