{"chemistry_flags":["covalent-reactivity-review","aggregation-review"],"connectivity_smiles":"CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O","descriptors":{"heavy_atom_count":33,"hydrogen_bond_acceptor_count":4,"hydrogen_bond_donor_count":2,"rotatable_bond_count":1,"tpsa":74.6},"evidence_class":"chemical-identity","exact_mass":"450.27700969","formal_charge":0,"identity_resolution":{"attempt_state":"reused","expected_pubchem_cid":122724,"lookup_mode":"pinned-cid","lookup_value":122724,"source":"PubChem"},"identity_state":"resolved","inchi":"InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1","inchikey":"KQJSQWZMSAGSHN-JJWQIEBTSA-N","known_interaction_refs":[],"known_target_ids":[],"molecular_class":"quinone-methide-triterpenoid","molecular_formula":"C29H38O4","molecular_weight":"450.6","molecule_id":"NP022","monoisotopic_mass":"450.27700969","name":"Celastrol","panel":"natural-product","preparation_state":"unprepared-source-record","pubchem_cid":122724,"pubchem_title":"Celastrol","query_name":"celastrol","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/122724"}],"source_smiles":"CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O","source_snapshot":{"bytes":928,"sha256":"f11a3aff396a59e5ae27263748da5880ae2f1d0e05b17af1c39c5f0a42be2e3b"}}