Harman
PubChem CID: 5281404
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| Compound Synonyms | Harman, HARMANE, 486-84-0, 1-Methyl-9H-pyrido[3,4-b]indole, Aribine, Locuturine, Loturine, Aribin, Passiflorin, 1-Methyl-9H-beta-carboline, 1-Methylnorharman, Locuturin, 2-Methyl-beta-carboline, 3-Methyl-4-carboline, PYRIDOBINDOLE, L-METHYL-, 1-methyl-2-carboline, 1-Methyl-beta-carboline, 9H-Pyrido[3,4-b]indole, 1-methyl-, 1-Methyl-9H-pyrido(3,4-b)indole, NSC 54439, Zygofabagine, CCRIS 6419, 1-Methyl-.beta.-carboline, EINECS 207-642-2, MFCD00004957, L-methylpyridobindole, 9H-Pyrido(3,4-b)indole, 1-methyl-, BRN 0143898, CHEBI:5623, UNII-82D6J0535P, L-Methyl-Pyridobindole, HARMAN [MI], NSC-54439, 82D6J0535P, CHEMBL12014, DTXSID80197568, 1-Methyl-9H-pyrid(3,4-b)indole, 5-23-08-00261 (Beilstein Handbook Reference), NSC54439, 1-Methyl-9H-pyrido[3,4-b]indole, 9CI, Harman-13C2,15N, 1-Methyl-9H-pyrid[3,4-b]indole, methylbeta-carboline, 1-Methyl-9H-pyrido(3,4-b)indole, 9ci, SR-01000075915, Passiflorine, CN9, Harmane (Standard), 1-Methyl-b-carboline, Harmane, 98%, Spectrum_001126, Tocris-1132, ST013856, 1-Methyl-I2-carboline, SpecPlus_000609, Prestwick0_000620, Prestwick1_000620, Prestwick2_000620, Prestwick3_000620, Spectrum3_000905, Spectrum4_001003, Lopac-H-7258, 1-Methyl-9H-b-carboline, Lopac0_000605, Oprea1_152883, BSPBio_000560, KBioGR_001465, KBioSS_001606, MLS001173587, DivK1c_006705, SCHEMBL141723, SPECTRUM1500866, SPBio_002779, 1-Methyl-9H-I(2)-carboline, BPBio1_000616, 1-Methyl-9H-beta-carboline #, cid_5281404, KBio1_001649, KBio2_001606, KBio2_004174, KBio2_006742, KBio3_001850, DTXCID40120059, HMS2858P09, HMS3261J12, HMS3267O04, HMS3412K19, HMS3676K19, WLN: T B656 EN HMJ F, ALBB-009251, BCP31368, Tox21_500605, BDBM50013786, HB1665, STK501254, 1-Methyl-9H-Pyrido[3,4-6]indole, 1-Methyl-9H-beta-carboline (Harman), AKOS002664659, CCG-204694, FH23738, HY-101392R, LP00605, SDCCGMLS-0066938.P001, SDCCGSBI-0050587.P003, NCGC00015514-01, NCGC00015514-02, NCGC00015514-03, NCGC00015514-04, NCGC00015514-05, NCGC00015514-06, NCGC00015514-07, NCGC00015514-08, NCGC00015514-09, NCGC00015514-10, NCGC00015514-16, NCGC00025022-01, NCGC00025022-02, NCGC00025022-03, NCGC00025022-04, NCGC00025022-05, NCGC00025022-06, NCGC00261290-01, AC-15673, AS-42735, SMR000538681, CAS-21655-84-5, HY-101392, AB00052849, CS-0021283, EU-0100605, NS00014584, C09209, H 7258, SR-01000075915-1, SR-01000075915-7, SR-01000075915-8, BRD-K12630395-001-14-9, BRD-K12630395-003-03-8, Q15411006, 1-Methyl-9H-pyrido[3,4-b]indole, 3-Methyl-4-carboline, 2-Methyl-b-carboline, 207-642-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | Ccncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Harmala alkaloids |
| Description | Isolated from roots of Panax ginseng and Codonopsis lanceolata (todok). Struct. has now been shown to be identical with 1-Acetyl-b-carboline <ht>CHK59-M</ht> |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9ES14, P10635, Q16445, Q00535, P24941, P28593, O75116, Q15759, O15264, P53778, O96013, Q9P286, Q9NQU5, O15530, P11309, Q9P1W9, Q86V86, P17612, P31749, P31751, P17252, Q05513, Q96SB4, Q15418, P51812, P23443, O00141, Q15746, P00523, Q96GD4, Q9UQB9, Q8IWQ3, Q14012, Q8N5S9, Q96RR4, P78396, O14757, O96017, P48730, P19784, P41240, Q13627, Q92630, O43781, O00418, P27361, P28482, Q8TD08, Q13188, P51955, Q9HC98, Q8TDX7, Q16539, P49841, Q9H2X6, Q9H422, O14920, P45983, P45984, P53779, P06240, P49137, Q16644, P27448, Q14680, Q02750, Q9BUB5, Q9HBH9, O75582, Q15139, P53350, Q8IW41, Q16513, n.a., Q03164, P19838, Q99714, B2RXH2, P02791, P16473, P25779, P00352, P10636, P15917, P27695, P54132, P15428, P08482, Q6W5P4, P08684, O15648, O89049, O15296, Q96QE3, P05177, Q9UNA4, P49798, O42275, P22303, Q92698, Q9NUW8, Q9NPD5, Q9Y6L6, P18031, Q25615, P0DTD1 |
| Iupac Name | 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, NPT163, NPT149, NPT48, NPT210, NPT94, NPT51, NPT282, NPT49, NPT58, NPT151, NPT1416, NPT109, NPT208 |
| Xlogp | 3.6 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10N2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSFDQSOCUJVVGF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -2.545 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.722 |
| Synonyms | Na-Formyl-1-methyl-b-carboline, 1-Methyl-2-carboline, 1-Methyl-9H-beta-carboline, 1-Methyl-beta-carboline, 1-Methylnorharman, Aribin, Aribine, Harmane, L-Methylpyridobindole, Locuturin, Locuturine, Loturine, Passiflorin, 1-Methyl-9H-b-carboline, 1-Methyl-9H-β-carboline, 1-Methyl-b-carboline, 1-Methyl-β-carboline, 1-Methyl-9H-pyrido[3,4-b]indole, 1-Methyl-9H-pyrido[3,4-b]indole, 9ci, 2-Methyl-beta-carboline, 3-Methyl-4-carboline, L-Methyl-pyridobindole, Passiflorine, Zygofabagine, Harman hydrochloride, harman, harmane, loturine, passiflorine, passiflorine+ |
| Esol Class | Soluble |
| Functional Groups | c[nH]c, cnc |
| Compound Name | Harman |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.084 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.22 |
| 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 | -3.723344057142857 |
| Inchi | InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 |
| Smiles | CC1=NC=CC2=C1NC3=CC=CC=C23 |
| 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 Bassia Scoparia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Commelina Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Liukiuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Passiflora Calcarata (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Passiflora Foetida (Plant) Rel Props:Reference:ISBN:9788185042084 - 16. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Passiflora Subpeltata (Plant) Rel Props:Reference:ISBN:9788185042084 - 18. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Rumex Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Symplocos Setchuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Uncaria Acida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Uncaria Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Uncaria Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Uncaria Lanosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Uncaria Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all