Tecomine
PubChem CID: 442553
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| Compound Synonyms | Tecomine, Tecomanine, 6878-83-7, (4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one, MI229I6Q2X, C09988, AC1L9D2H, UNII-MI229I6Q2X, 1,2,3,4,7,7a-Hexahydro-2,4,7-trimethyl-6H-2-pyrindin-6-one, TECOMANIN, TECOMANINE [MI], SureCN546601, SCHEMBL546601, CHEBI:9424, DTXSID801133864, Q27108387, (4R,7S,7aS)-1,2,3,4,7,7a-Hexahydro-2,4,7-trimethyl-6H-cyclopenta[c]pyridin-6-one, (4R-(4.ALPHA.,7.BETA.,7A.BETA.))-1,2,3,4,7,7A-HEXAHYDRO-2,4,7-TRIMETHYL-6H-2-PYRINDIN-6-ONE, 6H-CYCLOPENTA(C)PYRIDIN-6-ONE, 1,2,3,4,7,7A-HEXAHYDRO-2,4,7-TRIMETHYL-, (4R,7S,7AS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CNC[C@H]C)C=CC=O)[C@H][C@@H]5C9))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | OC1CC2CCNCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H17NO |
| Scaffold Graph Node Bond Level | O=C1C=C2CCNCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGCAKXUASFKRJA-NRPADANISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.995 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.608 |
| Synonyms | tecomanine, tecomine |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)CC1, CN(C)C |
| Compound Name | Tecomine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 179.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 179.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.4931801999999998 |
| Inchi | InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1 |
| Smiles | C[C@H]1CN(C[C@@H]2C1=CC(=O)[C@H]2C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all