Harmaline
PubChem CID: 3564
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| Compound Synonyms | harmaline, 304-21-2, Dihydroharmine, Harmidine, Armalin, 3,4-Dihydroharmine, Harmalol methyl ether, O-Methylharmalol, Harmine, dihydro-, 3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-, 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole, harmalin, NSC 407285, 1-Methyl-7-methoxy-3,4-dihydro-beta-carboline, Dihydro-Harmine, UNII-CN58I4TOET, 3H-Pyrido(3,4-b)indole, 4,9-dihydro-7-methoxy-1-methyl-, CN58I4TOET, 7-Methoxy-1-methyl-4,9-dihydro-3H-beta-carboline, EINECS 206-152-6, 4,9-Dihydro-7-methoxy-1-methyl-3H-pyrido(3,4-b)indole, BRN 0207310, 3, 4-Dihydroharmine, CHEBI:28172, HSDB 7645, 3,4-Dihydro-7-methoxy-1-methyl-9-pyrid(3,4-b)indole, 3,4-Dihydro-7-methoxy-1-methyl-9-pyrido(3,4-b)indole, 4,9-Dihydro-7-methoxy-1-methyl-3H-pyrido[3,4-b]indole, 7-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole, HARMALINE [MI], HARMALINE [HSDB], MFCD00004955, HARMALINE [MART.], NSC-407285, MLS000028746, CHEMBL340807, DTXSID8041038, 7-methoxy-1-methyl-4,9-dihydro-3H-b-carboline, 1-Methyl-7-methoxy-3,4-dihydro-.beta.-carboline, TNP00101, SMR000058221, 3,4-Dihydro-7-methoxy-1-methyl-b-carboline, HARMALINE (MART.), 3,4-Dihydro-7-methoxy-1-methyl-9-pyrid[3,4-b]indole, 3,4-Dihydro-7-methoxy-1-methyl-9H-pyrid[3,4-b]indole, 7-METHOXY-1-METHYL-4,9-DIHYDRO-3H-PYRIDO(3,4-B)INDOLE, 3,4-Dihydroharmin, SR-01000721899, 3,4-Dihydro-7-methoxy-1-methyl-9H-pyrid(3,4-b)indole, 3,4-b]indole, Spectrum_000301, Opera_ID_665, Prestwick0_000610, Prestwick1_000610, Prestwick2_000610, Prestwick3_000610, Spectrum2_000411, Spectrum3_000720, Spectrum4_000824, Spectrum5_001452, 7-methoxy-1-methyl-3,4-dihydrobeta-carboline, 1-Methyl-7-methoxy-3,4-dihydro- beta-carboline, Oprea1_112644, BSPBio_000520, BSPBio_002539, KBioGR_001367, KBioSS_000781, MLS001148231, BIDD:ER0444, DivK1c_000950, SCHEMBL199260, SPECTRUM1500864, SPBio_000362, SPBio_002739, BPBio1_000572, MEGxp0_001874, SCHEMBL3862598, DTXCID6021038, ACon1_000019, CHEBI:95328, GTPL13140, HMS502P12, KBio1_000950, KBio2_000781, KBio2_003349, KBio2_005917, KBio3_001759, NINDS_000950, HMS1921K22, HMS2233L23, HMS3371G17, HMS3885P22, BDBM50029799, CCG-38677, NSC407285, NSC789037, s4776, STL570451, AKOS015904564, AKOS026750619, DB13875, FH52430, KS-5325, NSC-789037, SDCCGMLS-0066716.P001, IDI1_000950, NCGC00017221-01, NCGC00017221-02, NCGC00017221-03, NCGC00017221-04, NCGC00017221-05, NCGC00017221-06, NCGC00017221-07, NCGC00017221-10, NCGC00094867-01, NCGC00094867-02, NCGC00094867-03, NCGC00094867-04, NCGC00094867-05, NCGC00094867-06, AC-34436, LS-14204, PD056221, WLN: T B656 DM HM CHJ F1 KO1, DB-047778, HY-107828, CS-0030704, H1237, NS00017928, 3,4-Dihydro-7-methoxy-1-methyl-beta-carboline, C06536, 1-Methyl-7-methoxy-3, 4-dihydro-beta-carboline, 1-Methyl-7-methoxy-3,4-dihydro-beta -carboline, 1-Methyl-7-methoxy-3, 4-dihydro-beta -carboline, 3H-Pyrido[3, 4,9-dihydro-7-methoxy-1-methyl-, 7-Methoxy-1-methyl-4,9-dihydro-3H-?-carboline, 7-Methoxy-1-methyl-4,9-dihydro-3H-I2-carboline, Q135270, 7-Methoxy-1-methyl-2,9-dihydro-1H-beta-carboline, 7-methoxy-1-methyl-3,4-dihydro-2h-beta-carboline, A1-00783, SR-01000721899-4, SR-01000721899-5, 7-Methoxy-1-methyl-4,9-dihydro-3H-beta-carboline #, BRD-K91317041-001-03-8, BRD-K91317041-310-03-3, 3,4-Dihydro-7-methoxy-1-methyl-9H-pyrido[3,4-b]indole, 1-Methyl-7-methoxy-3,4-dihydro-b-carboline, 3,4-Dihydro-7-methoxy-1-methyl-9H-pyrido[3,4-b]indole, 206-152-6 |
|---|---|
| Topological Polar Surface Area | 37.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Class | Harmala alkaloids |
| Target Id | NPT483, NPT47, NPT149, NPT48, NPT1197, NPT1226, NPT210, NPT50, NPT51, NPT94, NPT151, NPT277, NPT501, NPT524, NPT58, NPT110, NPT109, NPT60, NPT59, NPT204, NPT261 |
| Xlogp | 2.1 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C13H14N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | RERZNCLIYCABFS-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.268 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.461 |
| Synonyms | 3,4-Dihydroharmine, 7-Methoxy-1-methyl-4,9-dihydro-3H-beta-carboline, Armalin, Dihydroharmine, Harmalin, Harmalol methyl ether, Harmidine, O-Methylharmalol, 7-Methoxy-1-methyl-4,9-dihydro-3H-b-carboline, 7-Methoxy-1-methyl-4,9-dihydro-3H-β-carboline, 1-Methyl-7-methoxy-3, 4-dihydro-beta -carboline, 1-Methyl-7-methoxy-3,4-dihydro- beta-carboline, 1-Methyl-7-methoxy-3,4-dihydro-beta -carboline, 1-Methyl-7-methoxy-3,4-dihydro-beta-carboline, 3, 4-Dihydroharmine, 3,4-Dihydro-7-methoxy-1-methyl-9-pyrid(3,4-b)indole, 3,4-Dihydro-7-methoxy-1-methyl-9-pyrido(3,4-b)indole, 3,4-Dihydro-7-methoxy-1-methyl-9-pyrid[3,4-b]indole, 3,4-Dihydro-7-methoxy-1-methyl-b-carboline, 4,9-Dihydro-7-methoxy-1-methyl-3H-pyrido(3,4-b)indole, 4,9-Dihydro-7-methoxy-1-methyl-3H-pyrido[3,4-b]indole, Dihydro-harmine |
| Compound Name | Harmaline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 214.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.8228115999999996 |
| Inchi | InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 |
| Smiles | CC1=NCCC2=C1NC3=C2C=CC(=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Harmala alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients