Harmol
PubChem CID: 68094
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| Compound Synonyms | Harmol, 487-03-6, 1-methyl-9H-pyrido[3,4-b]indol-7-ol, 9H-Pyrido[3,4-b]indol-7-ol, 1-methyl-, 1-Methyl-9H-beta-carbolin-7-ol, NSC 72292, 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one, MLS000736795, 1-Methyl-9H-pyrido(3,4-b)indol-7-ol, MFCD00834164, CHEMBL14285, 7PQ075MCA6, NSC-72292, SMR000528328, 9H-Pyrido(3,4-b)indol-7-ol, 1-methyl-, 1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol, 1-methylbeta-carbolin-7-ol, SR-01000761196, 7-Hydroxyharman, Methylpyridoindolol, Harmol (Standard), 9H-Pyrido[3,4-b]indol-7-ol, 1-methyl-, Harmol (6CI,7CI), NSC 72292, 1-methyl-9H-pyrido[3,4-b]indol-7-ol, EINECS 207-645-9, 1-Methyl-9H-pyrido[3,4-b]indol-7-ol Monohydrochloride Dihydrate, HARMINE_met003, Spectrum_000339, SpecPlus_000452, Prestwick0_000612, Prestwick1_000612, Prestwick2_000612, Prestwick3_000612, Spectrum2_000504, Spectrum3_001531, Spectrum4_000214, Spectrum5_000853, 7-Hydroxy-1-methyl-9H-pyrido[3,4-b]indole, NCIOpen2_000349, UNII-7PQ075MCA6, BSPBio_000544, BSPBio_002942, KBioGR_000847, KBioSS_000819, cid_68094, DivK1c_006548, SCHEMBL177685, SPBio_000427, SPBio_002763, BPBio1_000600, CHEMBL486817, SCHEMBL10024119, 1-Methyl-9H-?-carbolin-7-ol, BDBM55885, CHEBI:95347, KBio1_001492, KBio2_000819, KBio2_003387, KBio2_005955, KBio3_002442, DTXSID10876697, DTXSID10960989, CHEBI:192558, LBBJNGFCXDOYMQ-UHFFFAOYSA-N, 1-methyl-7-hydroxy-beta-carboline, 7-hydroxyl-1-methyl-beta-carboline, NSC72292, TNP00139, beta 7-Hydroxy-1-methyl--Carboline, 1-Methyl-9H-beta-carbolin-7-ol #, BDBM50047009, BDBM50498226, STL565076, AKOS006227799, CCG-214814, FH57643, HY-107811R, SDCCGMLS-0066699.P001, CID 5280952, NSC 72292 Monohydrochloride Dihydrate, .beta.-Carboline, 7-hydroxy-1-methyl-, NCGC00017250-01, NCGC00017250-02, NCGC00142521-01, NCI60_013489, WS-02001, 1-methyl-2,9-dihydro-beta-carbolin-7-one, DB-051574, HY-107811, 1-Methyl-9H-beta-carbolin-7-ol (harmalol), 7-Hydrox-1-methyl-9H-pyrido[3,4-b]indole, AB00053725, CS-0030686, H1360, NS00042838, 1-Methyl-9H-pyrido[3,4-b]indol-7-ol, 9CI, T72515, A1-00784, SR-01000761196-4, 1-Methyl-2,9-dihydro-7H-pyrido[3,4-b]indol-7-one, BRD-K01225247-003-02-2, BRD-K01225247-311-03-7, Q15411005, 9H-Pyrido(3,4-b)indol-7-ol, 1-methyl- (8CI)(9CI), HFI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | O=cccccc6)[nH]cc5cc[nH]c6C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | OC1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10635, Q00535, P24941, P02545, Q99714, B2RXH2, Q03164, P25779, P33261, P00352, P02791, P15917, P15428, P06280, P04637, P06746, P08684, P11712, P04062, Q16236, Q96QE3, Q96KQ7, Q13951, O89049, Q63470, P14902, Q8TF76, Q92630, O75496, Q9H0H5, Q92698, P11308, P17405, P01215, Q9NUW8, O75874, P27695, Q25615 |
| Iupac Name | 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT110, NPT483, NPT149, NPT48, NPT1038, NPT213, NPT94, NPT151, NPT501, NPT539, NPT59, NPT109, NPT212, NPT1078, NPT4093, NPT3399 |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10N2O |
| Scaffold Graph Node Bond Level | O=c1ccc2c(c1)[nH]c1c[nH]ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBBJNGFCXDOYMQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.21 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.452 |
| Synonyms | 7-hydroxy-1-methyl-beta-carboline, harmol |
| Esol Class | Soluble |
| Functional Groups | c=O, c[nH]c |
| Compound Name | Harmol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 198.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8460283333333334 |
| Inchi | InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3 |
| Smiles | CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all