Tecostanine
PubChem CID: 120773
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| Compound Synonyms | Tecostanine, BRN 1422487, 708-18-9, Octahydro-2,7-dimethyl-1H-2-pyrindine-4-methanol, 1H-2-Pyrindine-4-methanol, octahydro-2,7-dimethyl-, 5-21-01-00349 (Beilstein Handbook Reference), (2,7-dimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-4-yl)methanol, AC1L3RGJ, (2,7-dimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta(c)pyridin-4-yl)methanol, LS-148644, CHEBI:9425, SCHEMBL22926628, DTXSID10991071, C09989, Q27108388, 1H-2-Pyrindine-4-methanol, octahydro-2,7-dimethyl-(9CI), (2,7-dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | OCCCNC)CCC6CCC5C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | C1CC2CCNCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,7-dimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-4-yl)methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H21NO |
| Scaffold Graph Node Bond Level | C1CC2CCNCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRVXJVHSLVEDRI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Synonyms | tecostanine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Tecostanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 183.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 183.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 183.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.031829 |
| Inchi | InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3 |
| Smiles | CC1CCC2C1CN(CC2CO)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all