{"molecule_id": "Mol_03259", "chemical_properties": {"Canonical Smiles": "OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C", "InChI": "InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1", "InChIKey": "GQRUHVMVWNKUFW-LWYYNNOASA-N", "Formula": "C<sub>20</sub>H<sub>32</sub>O", "HBA": 1, "HBD": 1, "MW": 288.48, "Rotatable Bonds": 2, "TPSA": 20.23, "LogP": 5.11, "Number Rings": 3, "Number Aromatic Rings": 0, "Heavy Atom Count": 21, "Formal Charge": 0, "Fraction CSP3": 0.8, "Exact Mass": 288.25, "Number of Lipinski Rule Violations": 1}, "chemical_general": {"family": "Cupressaceae, Pinaceae", "kingdom": "Plantae"}, "classes": [{"class": "Terpenoid", "subclasses": ["Abietane Diterpene"]}], "species_info": [{"species_id": 304, "species_name": "Cedrus atlantica", "family_name": "Pinaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 123597}, {"species_id": 444, "species_name": "Juniperus species", "family_name": "Cupressaceae", "kingdom_name": "Plantae", "ncbi_taxonomy_id": 13100}], "synonyms": ["abietinol", "Abietyl alcohol", "Abietol", "abietadienol", "abieta-7,13-dien-18-ol", "666-84-2", "642VCU97YR", "CHEBI:29510", "Podocarpa-7,13-dien-15-ol, 13-isopropyl-", "[1R-(1alpha,4abeta,4balpha,10aalpha)]-1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol", "((1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl)methanol", "1-phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-", "UNII-642VCU97YR", "Abietadien-18-ol", "(1R-(1alpha,4Abeta,4balpha,10aalpha))-1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol", "EINECS 211-564-4", "Abieta-7,13-diene-18-ol", "SCHEMBL460212", "CHEMBL304954", "DTXSID40216769", "LMPR0104050006", "[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol", "Q27110107", "(1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,10A.ALPHA.))-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-METHANOL", "1-PHENANTHRENEMETHANOL, 1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,10A.ALPHA.))-", "1-Phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )-,", "InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s"], "references": [{"title": "Abietane diterpenes from the cones of Cedrus atlantica", "link": "10.1016/j.phytochem.2004.10.017"}, {"title": "Oxygenated diterpenes and other constituents from Moroccan Juniperus phoenicea and Juniperus thurifera var. africana", "link": "10.1016/j.phytochem.2004.07.021"}], "bioactivities": [], "external_links": [{"name": "Pubchem", "value": 443474, "url": "https://pubchem.ncbi.nlm.nih.gov/compound/443474"}, {"name": "Cas", "value": "666-84-2", "url": "https://commonchemistry.cas.org/detail?cas_rn=666-84-2"}, {"name": "Kegg Ligand", "value": "C11882", "url": "https://www.kegg.jp/entry/C11882"}, {"name": "Chebi", "value": "29510", "url": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29510"}, {"name": "Nmrshiftdb2", "value": "20028582", "url": "https://nmrshiftdb.nmr.uni-koeln.de/molecule/20028582"}, {"name": "Chembl", "value": "CHEMBL304954", "url": "https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL304954/"}, {"name": "Comptox", "value": "DTXSID40216769", "url": "https://comptox.epa.gov/dashboard/chemical/details/DTXSID40216769"}], "scaffolds": [{"image_name": "molecule_6914.svg", "smiles": "C1=CCCC(C1=2)C3C(CC2)CCCC3", "level": 0, "mol_weight": 188.31}], "cpril_id": 201242, "epharmalib_results": [{"pharmacophore": "Neocarzinostatin", "UniProt ID": "P0A3R9", "Entry Name": "NCZS_STRCZ", "Species": "Streptomyces carzinostaticus", "#Pharmacophore Points": 3, "tversky_score": "0.8983"}, {"pharmacophore": "Neocarzinostatin", "UniProt ID": "P0A3R9", "Entry Name": "NCZS_STRCZ", "Species": "Streptomyces carzinostaticus", "#Pharmacophore Points": 3, "tversky_score": "0.8983"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.868"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.868"}, {"pharmacophore": "Retinol-binding protein 1", "UniProt ID": "P02696", "Entry Name": "RET1_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.8531"}, {"pharmacophore": "Retinol-binding protein 1", "UniProt ID": "P02696", "Entry Name": "RET1_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.8531"}, {"pharmacophore": "Vitamin D3 receptor", "UniProt ID": "P13053", "Entry Name": "VDR_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.8024"}, {"pharmacophore": "Vitamin D3 receptor", "UniProt ID": "P13053", "Entry Name": "VDR_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.8024"}, {"pharmacophore": "Vitamin D(3) 25-hydroxylase", "UniProt ID": "C4B644", "Entry Name": "CPVDH_PSEAH", "Species": "Pseudonocardia autotrophica", "#Pharmacophore Points": 3, "tversky_score": "0.8012"}, {"pharmacophore": "Vitamin D(3) 25-hydroxylase", "UniProt ID": "C4B644", "Entry Name": "CPVDH_PSEAH", "Species": "Pseudonocardia autotrophica", "#Pharmacophore Points": 3, "tversky_score": "0.8012"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7726"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7726"}, {"pharmacophore": "Beta-lactoglobulin", "UniProt ID": "P02754", "Entry Name": "LACB_BOVIN", "Species": "Bos taurus", "#Pharmacophore Points": 3, "tversky_score": "0.7556"}, {"pharmacophore": "Beta-lactoglobulin", "UniProt ID": "P02754", "Entry Name": "LACB_BOVIN", "Species": "Bos taurus", "#Pharmacophore Points": 3, "tversky_score": "0.7556"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.746"}, {"pharmacophore": "Aldo-keto reductase family 1 member D1", "UniProt ID": "P51857", "Entry Name": "AK1D1_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 2, "tversky_score": "0.746"}, {"pharmacophore": "Ferrochelatase, mitochondrial", "UniProt ID": "P22830", "Entry Name": "HEMH_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7437"}, {"pharmacophore": "Ferrochelatase, mitochondrial", "UniProt ID": "P22830", "Entry Name": "HEMH_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7437"}, {"pharmacophore": "Retinol dehydratase", "UniProt ID": "Q26490", "Entry Name": "Q26490_SPOFR", "Species": "Spodoptera frugiperda", "#Pharmacophore Points": 3, "tversky_score": "0.728"}, {"pharmacophore": "Retinol dehydratase", "UniProt ID": "Q26490", "Entry Name": "Q26490_SPOFR", "Species": "Spodoptera frugiperda", "#Pharmacophore Points": 3, "tversky_score": "0.728"}, {"pharmacophore": "Fatty acid-binding protein, liver", "UniProt ID": "P80226", "Entry Name": "FABPL_CHICK", "Species": "Gallus gallus", "#Pharmacophore Points": 3, "tversky_score": "0.7233"}, {"pharmacophore": "Fatty acid-binding protein, liver", "UniProt ID": "P80226", "Entry Name": "FABPL_CHICK", "Species": "Gallus gallus", "#Pharmacophore Points": 3, "tversky_score": "0.7233"}, {"pharmacophore": "Retinol-binding protein 2", "UniProt ID": "P50120", "Entry Name": "RET2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7104"}, {"pharmacophore": "Retinol-binding protein 2", "UniProt ID": "P50120", "Entry Name": "RET2_HUMAN", "Species": "Homo sapiens", "#Pharmacophore Points": 3, "tversky_score": "0.7104"}, {"pharmacophore": "Beta-lactoglobulin", "UniProt ID": "P02754", "Entry Name": "LACB_BOVIN", "Species": "Bos taurus", "#Pharmacophore Points": 3, "tversky_score": "0.7079"}, {"pharmacophore": "Beta-lactoglobulin", "UniProt ID": "P02754", "Entry Name": "LACB_BOVIN", "Species": "Bos taurus", "#Pharmacophore Points": 3, "tversky_score": "0.7079"}, {"pharmacophore": "Retinol-binding protein 1", "UniProt ID": "P02696", "Entry Name": "RET1_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.7070000000000001"}, {"pharmacophore": "Retinol-binding protein 1", "UniProt ID": "P02696", "Entry Name": "RET1_RAT", "Species": "Rattus norvegicus", "#Pharmacophore Points": 3, "tversky_score": "0.7070000000000001"}], "nmr_tables": [{"nmr_spectra": "1H", "NMR_prediction": [{"ppm": 0.71, "multiplicity": "S"}, {"ppm": 0.75, "multiplicity": "S"}, {"ppm": 0.97, "multiplicity": "S"}, {"ppm": 1.02, "multiplicity": "D.D"}, {"ppm": 1.03, "multiplicity": "S"}, {"ppm": 1.09, "multiplicity": "D"}, {"ppm": 1.31, "multiplicity": "D.D"}, {"ppm": 1.52, "multiplicity": "D.D.D"}, {"ppm": 1.56, "multiplicity": "T.T"}, {"ppm": 1.65, "multiplicity": "T"}, {"ppm": 1.78, "multiplicity": "D.D"}, {"ppm": 1.82, "multiplicity": "P"}, {"ppm": 1.89, "multiplicity": "T"}, {"ppm": 1.91, "multiplicity": "T.D"}, {"ppm": 2.04, "multiplicity": "D.D.D"}, {"ppm": 2.11, "multiplicity": "D.D"}, {"ppm": 2.32, "multiplicity": "T.D"}, {"ppm": 2.33, "multiplicity": "Sp.D"}, {"ppm": 2.43, "multiplicity": "D.D.D"}, {"ppm": 2.47, "multiplicity": "D.D"}, {"ppm": 3.16, "multiplicity": "S"}, {"ppm": 5.48, "multiplicity": "T.D.D"}, {"ppm": 5.96, "multiplicity": "T.T"}]}, {"nmr_spectra": "13C", "NMR_prediction": [{"ppm": 14.2, "multiplicity": "S"}, {"ppm": 18.1, "multiplicity": "S"}, {"ppm": 18.2, "multiplicity": "S"}, {"ppm": 21.4, "multiplicity": "S"}, {"ppm": 22.7, "multiplicity": "S"}, {"ppm": 23.8, "multiplicity": "S"}, {"ppm": 27.57, "multiplicity": "S"}, {"ppm": 34.6, "multiplicity": "S"}, {"ppm": 35.03, "multiplicity": "S"}, {"ppm": 35.75, "multiplicity": "S"}, {"ppm": 37.5, "multiplicity": "S"}, {"ppm": 38.9, "multiplicity": "S"}, {"ppm": 43.6, "multiplicity": "S"}, {"ppm": 50.8, "multiplicity": "S"}, {"ppm": 71.95, "multiplicity": "S"}, {"ppm": 120.9, "multiplicity": "S"}, {"ppm": 122.87, "multiplicity": "S"}, {"ppm": 135.5, "multiplicity": "S"}, {"ppm": 144.8, "multiplicity": "S"}]}], "ms_tables": [{"intensity_level": "10V", "peaks": [{"peak_canonical_smiles": "CC12CCCC([CH4+])C1=CC=C1C=CCCC12", "m/z": 215.17943, "intensity": 24.61, "score": 6.4888}, {"peak_canonical_smiles": "CC1([CH4+])CCCC2(C)C1=CC=C1C=CCCC12", "m/z": 229.19508, "intensity": 16.18, "score": 4.526}, {"peak_canonical_smiles": "CC(=[CH3+])C1=CC2=CCC3C(C)CCCC3(C)C2CC1", "m/z": 257.22638, "intensity": 66.09, "score": 13.668}, {"peak_canonical_smiles": "CC(=[CH3+])C1=CC2=CCC3C(C)(C)CCCC3(C)C2CC1", "m/z": 271.24203, "intensity": 55.92, "score": 11.505}, {"peak_canonical_smiles": "CC(C)C1=CC2=CCC3C(C)(C[OH2+])CCCC3(C)C2CC1", "m/z": 289.25259, "intensity": 100.0, "score": 22.019}]}, {"intensity_level": "20V", "peaks": [{"peak_canonical_smiles": "CC12CCCC([CH4+])C1=CC=C1C=CCCC12", "m/z": 215.17943, "intensity": 100.0, "score": 5.4672}, {"peak_canonical_smiles": "CC12CCCC([CH4+])C1CC=C1C=CCCC12", "m/z": 217.19508, "intensity": 65.62, "score": 2.2724}, {"peak_canonical_smiles": "CC1([CH4+])CCCC2(C)C1=CC=C1C=CCCC12", "m/z": 229.19508, "intensity": 66.67, "score": 3.5926}, {"peak_canonical_smiles": "CC(=[CH3+])C1=CC2=CCC3C(C)(C)CCCC3(C)C2CC1", "m/z": 271.24203, "intensity": 70.35, "score": 1.4743}, {"peak_canonical_smiles": "C=C(C)C1=CC2=CCCC(C)(CCCC(C)C[OH2+])C2CC1", "m/z": 289.25259, "intensity": 95.9, "score": 2.6149}]}, {"intensity_level": "40V", "peaks": [{"peak_canonical_smiles": "C#C[CH4+]", "m/z": 41.03858, "intensity": 63.82, "score": 3.7786}, {"peak_canonical_smiles": "C#[CH+]CCC", "m/z": 69.06988, "intensity": 59.3, "score": 2.2325}, {"peak_canonical_smiles": "C1=CC=[CH2+]C=C1", "m/z": 79.05423, "intensity": 100.0, "score": 3.6153}, {"peak_canonical_smiles": "C=CC#CC(C)=[CH3+]", "m/z": 93.06988, "intensity": 54.92, "score": 1.4707}, {"peak_canonical_smiles": "C=C(C)C#CC1=CCC2C(C)(C[OH2+])CCCC2(C)C1CC", "m/z": 287.23694, "intensity": 62.48, "score": 2.1227}]}], "Predicted ADMET Properties": {"toxicity_id": 8327, "molecule": "Mol_03259", "absorption_caco2_logpaap": "-4.73", "absorption_human_oral_bioavailability_20": "Bioavailable", "absorption_human_intestinal_absorption": "Absorbed", "absorption_madin_darby_canine_kidney": "-4.28", "absorption_human_oral_bioavailability_50": "Bioavailable", "absorption_p_glycoprotein_inhibitor": "Inhibitor", "absorption_p_glycoprotein_substrate": "Non-Substrate", "absorption_skin_permeability": "-2.99", "distribution_blood_brain_barrier_central_nervous": "-2.25", "distribution_blood_brain_barrier": "Penetrable", "distribution_fraction_unbound_human": "1.1", "distribution_plasma_protein_binding": "65.98", "distribution_steady_state_volume_distribution": "2.41", "metabolism_breast_cancer_resistance_protein": "Non-Inhibitor", "metabolism_cyp_1a2_inhibitor": "Non-Inhibitor", "metabolism_cyp_1a2_substrate": "Non-Substrate", "metabolism_cyp_2c19_inhibitor": "Inhibitor", "metabolism_cyp_2c19_substrate": "Substrate", "metabolism_cyp_2c9_inhibitor": "Inhibitor", "metabolism_cyp_2c9_substrate": "Non-Substrate", "metabolism_cyp_2d6_inhibitor": "Non-Inhibitor", "metabolism_cyp_2d6_substrate": "Substrate", "metabolism_cyp_3a4_inhibitor": "Non-Inhibitor", "metabolism_cyp_3a4_substrate": "Substrate", "metabolism_oatp1b1": "Non-Inhibitor", "metabolism_oatp1b3": "Non-Inhibitor", "excretion_clearance": "14.15", "excretion_organic_cation_transporter_2": "Non-Inhibitor", "excretion_half_life_drug": "Half-Life < 3hs", "toxicity_ames_mutagenesis": "Safe", "toxicity_avian": "Safe", "toxicity_bee": "Toxic", "toxicity_bioconcentration_factor": "1.5", "toxicity_biodegradation": "Safe", "toxicity_carcinogenesis": "Toxic", "toxicity_crustacean": "Toxic", "toxicity_liver_injury_i": "Safe", "toxicity_eye_corrosion": "Safe", "toxicity_eye_irritation": "Safe", "toxicity_maximum_tolerated_dose": "-0.35", "toxicity_liver_injury_ii": "Toxic", "toxicity_herg_blockers": "Safe", "toxicity_daphnia_maga": "5.09", "toxicity_micronucleos": "Safe", "toxicity_nr_ahr": "Safe", "toxicity_nr_ar": "Safe", "toxicity_nr_ar_lbd": "Safe", "toxicity_nr_aromatase": "Safe", "toxicity_nr_er": "Safe", "toxicity_nr_er_lbd": "Safe", "toxicity_nr_gr": "Safe", "toxicity_nr_ppar_gamma": "Safe", "toxicity_nr_tr": "Safe", "toxicity_t_pyriformis": "1.63", "toxicity_rat_acute": "1.48", "toxicity_rat_chronic_oral": "1.52", "toxicity_fathead_minnow": "3.92", "toxicity_respiratory_disease": "Toxic", "toxicity_skin_sensitisation": "Toxic", "toxicity_sr_are": "Toxic", "toxicity_sr_atad5": "Safe", "toxicity_sr_hse": "Safe", "toxicity_sr_mmp": "Toxic", "toxicity_sr_p53": "Safe", "general_properties_boiling_point": "344.29", "general_properties_hydration_free_energy": "-2.94", "general_properties_logd_at_ph74": "4.76", "general_properties_logp": "5.47", "general_properties_logs": "-5.17", "general_properties_log_vapor_pressure": "-5.09", "general_properties_melting_point": "111.73", "general_properties_pka_acid": "12.35", "general_properties_pka_basic": "7.53"}}