Summary

IMPPAT Phytochemical identifier: IMPHY004836

Phytochemical name: Obtusifolin 2-glucoside

Synonymous chemical names:
gluco-obtusifolin, glucoobtusifolin

External chemical identifiers:
CID:442761, ChEMBL:CHEMBL517625, ChEBI:7716, ZINC:ZINC000004098692

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2OC)C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1

InChIKey:
JMDQOFZFOJHOMU-UJPYTVAASA-N

DeepSMILES:
OC[C@H]O[C@@H]OccC)cccc6OC)))C=O)ccC6=O))cccc6O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins, Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones, Simple coumarins

NP-Likeness score: 1.858

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Chemical structure download