9H-Pyrido[3,4-B]indole-1-methanol
PubChem CID: 5318284
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| Compound Synonyms | 17337-22-3, 9H-pyrido[3,4-b]indol-1-ylmethanol, 1-(Hydroxymethyl)-beta-carboline, 9H-Pyrido[3,4-B]indole-1-methanol, (9H-pyrido[3,4-b]indol-1-yl)methanol, 9H-Pyrido(3,4-b)indole-1-methanol, 1-Hydroxymethyl-beta-carboline, CHEMBL3400674, SCHEMBL11490695, DTXSID40938373, 9H-Beta-carbolin-1-ylmethanol #, CHEBI:228962, AKOS004907200, 1-hydroxymethyl-9H-pyrido[3,4-b]indole, DB-369770, CS-0254057, G90703, InChI=1/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OCcncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 9H-pyrido[3,4-b]indol-1-ylmethanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKCXIUDPGSNQIQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.091 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.891 |
| Synonyms | 1-hydroxymethyl-beta-carboline |
| Esol Class | Soluble |
| Functional Groups | CO, c[nH]c, cnc |
| Compound Name | 9H-Pyrido[3,4-B]indole-1-methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| 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 | -2.570428333333333 |
| Inchi | InChI=1S/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H2 |
| Smiles | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CO |
| 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 Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all