Caulophylline
PubChem CID: 234566
Connections displayed (default: 10).
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| Compound Synonyms | Caulophylline, 63699-79-6, CYTISINE, 3-METHYL-, Caulophyllin, NSC34656, CHEMBL66191, CHEBI:3474, 11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one, 3-Methyl-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)-, N-methyl-cytisine, Cytisine, 3-methyl, SCHEMBL10105087, DTXSID90871680, CULUKMPMGVXCEI-UHFFFAOYSA-N, BDBM50474187, NSC-34656, AKOS030541865, NCI60_003080, Q27106098, (1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.0^{2,7]trideca-2,4-dien-6-one, 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R-cis)- |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12390 |
| Iupac Name | 11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C12H16N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CULUKMPMGVXCEI-UHFFFAOYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | 0.003 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.681 |
| Compound Name | Caulophylline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4923925999999996 |
| Inchi | InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3 |
| Smiles | CN1CC2CC(C1)C3=CC=CC(=O)N3C2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all