Summary

IMPPAT Phytochemical identifier: IMPHY001304

Phytochemical name: eryvarin A

Synonymous chemical names:
eryvarin a

External chemical identifiers:
CID:44448173, ChEMBL:CHEMBL269337, ZINC:ZINC000029042090

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Chemical structure information

SMILES:
COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc1c2C[C@H](O)C(O1)(C)C)O

InChI:
InChI=1S/C21H22O6/c1-20(2)17(22)9-13-15(27-20)7-6-14-18(13)26-19-12-5-4-11(24-3)8-16(12)25-10-21(14,19)23/h4-8,17,19,22-23H,9-10H2,1-3H3/t17-,19-,21+/m0/s1

InChIKey:
QOXFATMGLMTFHP-HFSMHLIXSA-N

DeepSMILES:
COcccccc6)OC[C@@][C@H]6Occ5cccc6C[C@H]O)CO6)C)C))))))))))))O

Functional groups:
CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCC1c3ccc4c(c3OC21)CCCO4

Scaffold Graph/Node level:
C1CCC2C(C1)OCC1C3CCC4OCCCC4C3OC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.45

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Chemical structure download