Murrayanine
PubChem CID: 96942
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| Compound Synonyms | Murrayanine, 1-Methoxy-9H-carbazole-3-carbaldehyde, 723-97-7, 9H-Carbazole-3-carboxaldehyde, 1-methoxy-, 1-Methoxy-9H-carbazole-3-carboxaldehyde, NSC 94931, NSC-94931, 3-Formyl-1-methoxycarbazole, UNII-3NIN8IA768, 3NIN8IA768, CHEBI:69934, DTXSID80222627, 1-Methoxy-9H-carbazole-3-carboxaldehyde, 9CI, CARBAZOLE-3-CARBOXALDEHYDE, 1-METHOXY-, C09228, MEGxp0_001488, SCHEMBL3087481, CHEMBL1689802, ACon1_002117, DTXCID10145118, FWNZQNAJETXQPP-UHFFFAOYSA-N, AAA72397, HY-N9761, NSC94931, AKOS040763142, CS-0203744, BRD-K47742288-001-01-8, Q27104978 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COcccC=O))ccc6[nH]cc5cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from the stem bark of Murraya koenigii (curryleaf tree). Murrayanine is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-methoxy-9H-carbazole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H11NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWNZQNAJETXQPP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.573 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.983 |
| Synonyms | 1-Methoxy-9H-carbazole-3-carbaldehyde, 1-Methoxy-9H-carbazole-3-carboxaldehyde, 9CI, 3-Formyl-1-methoxycarbazole, Murrayanine, 1-Methoxy-9H-carbazole-3-carboxaldehyde, 9ci, murrayanine, murrayanine (1-methoxy-3-formylcarbazole) |
| Substituent Name | Carbazole, Indole, Benzoyl, Anisole, Aryl-aldehyde, Alkyl aryl ether, Benzenoid, Heteroaromatic compound, Pyrrole, Azacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aldehyde, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC, c[nH]c |
| Compound Name | Murrayanine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 225.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 225.24 |
| 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 | -3.447013752941176 |
| Inchi | InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 |
| Smiles | COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O |
| 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 Clausena Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all