{"chemistry_flags":["electrophile-review","stereochemistry-review"],"connectivity_smiles":"CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO","descriptors":{"heavy_atom_count":34,"hydrogen_bond_acceptor_count":6,"hydrogen_bond_donor_count":2,"rotatable_bond_count":3,"tpsa":96.4},"evidence_class":"chemical-identity","exact_mass":"470.26683893","formal_charge":0,"identity_resolution":{"attempt_state":"reused","expected_pubchem_cid":265237,"lookup_mode":"pinned-cid","lookup_value":265237,"source":"PubChem"},"identity_state":"resolved","inchi":"InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1","inchikey":"DBRXOUCRJQVYJQ-CKNDUULBSA-N","known_interaction_refs":[],"known_target_ids":[],"molecular_class":"withanolide","molecular_formula":"C28H38O6","molecular_weight":"470.6","molecule_id":"NP021","monoisotopic_mass":"470.26683893","name":"Withaferin A","panel":"natural-product","preparation_state":"unprepared-source-record","pubchem_cid":265237,"pubchem_title":"Withaferin A","query_name":"withaferin A","screening_eligibility":"identity-resolved-needs-preparation","source_class":"natural-product-collection","source_refs":[{"claim":"chemical-identity","source":"PubChem","url":"https://pubchem.ncbi.nlm.nih.gov/compound/265237"}],"source_smiles":"CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO","source_snapshot":{"bytes":986,"sha256":"e1face9d8c856cc092fdcb57515a0caa6781c3a8daf75b4a7865713a43fa8e4f"}}
