Mukonine
PubChem CID: 5319913
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| Compound Synonyms | Mukonine, methyl 1-methoxy-9H-carbazole-3-carboxylate, 23523-94-6, 9H-Carbazole-3-carboxylic acid, 1-methoxy-, methyl ester, CHEMBL236143, SCHEMBL17817163, CHEBI:173804, GIKICDROPGNERQ-UHFFFAOYSA-N, DTXSID201263982, Methyl 1-methoxy-9H-carbazole-3-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COC=O)cccOC))ccc6)cccccc6[nH]9 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 1-methoxy-9H-carbazole-3-carboxylate |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H13NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIKICDROPGNERQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.974 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.609 |
| Synonyms | 9H-Carbazole-3-carboxylic acid, 1-methoxy-, methyl ester, Methyl 1-methoxy-9H-carbazole-3-carboxylic acid, Mukonine, mukonine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC, c[nH]c |
| Compound Name | Mukonine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 255.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 255.27 |
| 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 | -3.753308389473684 |
| Inchi | InChI=1S/C15H13NO3/c1-18-13-8-9(15(17)19-2)7-11-10-5-3-4-6-12(10)16-14(11)13/h3-8,16H,1-2H3 |
| Smiles | COC1=CC(=CC2=C1NC3=CC=CC=C32)C(=O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788185042084