Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008469

Phytochemical name: Osajin

Synonymous chemical names:
osajin, Osajin

External chemical identifiers:
CID:CID_95168, ChEMBL:CHEMBL238188, ChEBI:CHEBI:7797, ZINC:ZINC000000538127, FDASRS:83R5N9X74B, SureChEMBL:SCHEMBL571689, MolPort-001-741-965

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C

InChI:
InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3

InChIKey:
DCTLJGWMHPGCOS-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cco6))cccccc6))O))))))))))))))))))C

Functional groups:
CC=C(C)C, cOC, cC=CC, cO, c=O, coc

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000308, MSBNK-RIKEN_NPDepo-NGA02921, MSBNK-RIKEN_NPDepo-NGA02922, MSBNK-RIKEN_NPDepo-NGA02923, MSBNK-RIKEN_NPDepo-NGA02924

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Isoflavones

NP-Likeness score: 2.542

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Chemical structure download