Harmine
PubChem CID: 5280953
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| Compound Synonyms | HARMINE, 442-51-3, 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole, Banisterine, Telepathine, Leucoharmine, Yageine, Yajeine, 9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-, 7-Methoxy-1-methyl-9H-beta-carboline, Banisterin, Telepathin, Harmin, Yagein, 7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole, 1-Methyl-7-methoxy-beta-carboline, Harmine (Telepathine), MFCD00004958, EINECS 207-131-4, UNII-4FHH5G48T7, Harmin hydrochloride, 9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl-, BRN 0178813, 4FHH5G48T7, CHEBI:28121, HARMINE [MI], HARMINE [MART.], DTXSID30196066, 5-23-12-00237 (Beilstein Handbook Reference), 1-Methyl-7-methoxy-.beta.-carboline, HARMINE (MART.), Garmin, MLS002153910, HRM, SR-05000001527, SMR001233259, Telepathien, 7-methoxy-1-methylbeta-carboline, 3anr, 1,4-Benzenedicarboxylic Acid Mono(phenylmethyl) Ester, Terephthalic Acid Benzyl Ester, Terephthalic Acid Monobenzyl Ester, Monobenzyl 1,4-Benzenedicarboxylate, Monobenzyl Terephthalate, p-(Benzyloxycarbonyl)benzoic Acid, Harmine (Standard), Harmine, 98%, Spectrum_001128, SpecPlus_000611, Prestwick0_000613, Prestwick1_000613, Prestwick2_000613, Prestwick3_000613, Spectrum2_000568, Spectrum3_000906, Spectrum4_001004, Spectrum5_001914, Oprea1_596686, BSPBio_000546, KBioGR_001467, KBioSS_001608, BIDD:ER0478, BIDD:GT0106, DivK1c_006707, SCHEMBL292955, SPECTRUM1500867, SPBio_000356, SPBio_002765, BPBio1_000602, CHEMBL269538, GTPL9352, HY-N0737AR, MEGxp0_001875, CHEMBL4095474, ACon0_001194, ACon1_000061, cid_5359389, HY-N0737A, KBio1_001651, KBio2_001608, KBio2_004176, KBio2_006744, KBio3_001852, DTXCID40118557, BDBM100152, HMS1921M06, HMS2090H04, HMS3561B11, HMS3650H03, HMS3885E10, 1-Methyl-7-methoxy-beta -carboline, CCG-38734, s3868, STK047386, AKOS003673313, 442-51-3 (FREE BASE), CS-5325, DB07919, FH23740, SDCCGMLS-0066733.P001, NCGC00016435-01, NCGC00016435-02, NCGC00016435-03, NCGC00016435-04, NCGC00016435-05, NCGC00016435-06, NCGC00016435-07, NCGC00016435-09, NCGC00016435-20, NCGC00094869-01, NCGC00094869-02, NCGC00094869-03, NCGC00094869-04, NCGC00094869-05, NCGC00094869-06, 1ST40316, 7-Methoxy-1-methyl-9H-beta-carboline #, AC-31456, AS-13970, BP-30211, CAS-343-27-1, SY062283, DB-051199, AB00052850, H0001, NS00015429, C06538, H-1200, AB00052850-08, Q128381, 7-methoxy-1-methyl-9H-beta-carboline, hydrochloride, 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole, 9CI, A1-03319, SR-05000001527-1, SR-05000001527-4, SR-05000001527-5, SR-05000001527-8, BRD-K30984264-001-01-3, BRD-K30984264-001-04-7, BRD-K30984264-001-05-4, BRD-K30984264-003-03-5, BRD-K30984264-003-06-8, 7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL, HARMINE, 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole, 1-Methyl-7-methoxy-b-carboline, 122992-92-1, 207-131-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5ccnc6C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47898, P10635, P08908, P28222, P28221, P14842, P28335, Q8WXA8, P50406, P34969, P21728, Q9ES14, P23385, P08912, P35348, P35368, P08913, P18089, P18825, P08588, P07550, P31645, P23975, P27922, Q9Y2I1, Q00535, P24941, O95067, P78396, Q15078, Q04759, P06239, P07948, P06241, P17405, P28593, O75116, Q15418, Q15759, O15264, P53778, O96013, Q9P286, Q9NQU5, O15530, P11309, Q9P1W9, Q86V86, P17612, P31749, P31751, P17252, Q05513, Q15139, Q96SB4, P51812, P23443, O00141, Q15746, P00523, P48730, Q13627, Q92630, O43781, Q96GD4, Q9UQB9, Q8IWQ3, Q14012, Q8N5S9, Q96RR4, O14757, O96017, P19784, P41240, O00418, P27361, P28482, Q8TD08, Q13188, P51955, Q9HC98, Q8TDX7, Q16539, P49841, Q9H2X6, Q9H422, O14920, P45984, P53779, P06240, P49137, Q16644, P45983, P27448, Q14680, Q02750, Q9BUB5, Q9HBH9, O75582, P53350, Q8IW41, Q16513, P21397, n.a., Q99714, B2RXH2, Q16637, P25779, P51450, P00352, Q16665, P15428, P08684, P27338, Q16236, Q92830, O15296, Q9HAZ1, P05177, P83916, P39748, P49759, P84022, O89049, Q8TF76, O42275, P22303, Q99700, I6LNT8, P49840, P63086, Q9NR20, Q9Y463, Q63470, O35493, O35492, O35491, P50750, P50613, P22518, Q9NUW8, Q9Y6L6, Q9NPD5, P27695, Q25615, Q969S8, P49674, P20248, Q9BWU1, P49336, O76039, O14578, P49760, P48729, P78368, P68400, P53355, Q9UIK4, O43293, O94768, Q86Z02, P51617, Q9Y616, Q9UBF8, Q8TBX8, O75676, P37173, Q8NEB9, Q13547, P28223, P48736, Q9UNQ0 |
| Iupac Name | 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Class | Harmala alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT110, NPT292, NPT294, NPT1785, NPT222, NPT223, NPT224, NPT228, NPT1791, NPT3266, NPT3114, NPT3399, NPT3460, NPT1701, NPT261, NPT149, NPT48, NPT93, NPT94, NPT211, NPT151, NPT109, NPT582, NPT208, NPT1681, NPT4093, NPT3459, NPT3274, NPT1422 |
| Xlogp | 3.6 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXNJHAXVSOCGBA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -2.777 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.765 |
| Synonyms | 6-Methoxyharman, 7-Methoxy-1-methyl-9H-beta-carboline, Banisterine, Leucoharmine, Telepathine, Yageine, Yajeine, 7-Methoxy-1-methyl-9H-b-carboline, 7-Methoxy-1-methyl-9H-β-carboline, 1-Methyl-7-methoxy-beta -carboline, 1-Methyl-7-methoxy-beta-carboline, 442-51-3 (FREE base), 7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole, 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole, 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole, 9ci, Banisterin, Garmin, Harmin, Harmin hydrochloride, HRM, Telepathien, Telepathin, Yagein, harminc, harmine |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, c[nH]c, cnc |
| Compound Name | Harmine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.047412400000001 |
| Inchi | InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 |
| Smiles | CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Harmala alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Banisteriopsis Muricata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12453535 - 6. Outgoing r'ship
FOUND_INto/from Fagonia Arabica (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Fagonia Cretica (Plant) Rel Props:Reference:ISBN:9788190115162; The Unani Pharmacopoeia of India Part-1 Volume-5 - 8. Outgoing r'ship
FOUND_INto/from Fagonia Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042138 - 11. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:ISBN:9788185042084 - 12. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18603389 - 13. Outgoing r'ship
FOUND_INto/from Pavonia Odorata (Plant) Rel Props:Reference:ISBN:9788185042053 - 14. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Reference:ISBN:9788172361266 - 16. Outgoing r'ship
FOUND_INto/from Symplocos Setchuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all