Summary

IMPPAT Phytochemical identifier: IMPHY012785

Phytochemical name: Polygonimitin B

Synonymous chemical names:
polygonimitin b

External chemical identifiers:
CID:5316774, ChEBI:81347, ZINC:ZINC000033830763

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)cc(c(c2)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1

InChIKey:
WMAOOSUVFZELAH-CMWLGVBASA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccc6)C))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCC(OC3CCCCO3)C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC(CC3CCCCC3)C21

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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: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones, Plant xanthones

NP-Likeness score: 1.875

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Chemical structure download