Codonopsine
PubChem CID: 442631
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| Compound Synonyms | Codonopsine, 26989-20-8, C10137, (2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol, NCGC00160242-01, AC1L9D48, CHEBI:3805, CHEMBL4572262, DTXSID60331887, Q27106201, (2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethyl-pyrrolidine-3,4-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | COcccccc6OC)))))[C@@H][C@@H]O)[C@@H][C@H]N5C))C))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CCC(C2CCCN2)CC1 |
| Classyfire Subclass | Phenylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCN2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCNPJVPXLWJQIR-HKSFMPNISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.938 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.885 |
| Synonyms | codonopsine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, cOC |
| Compound Name | Codonopsine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 267.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 267.32 |
| 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 | -1.9866488105263156 |
| Inchi | InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=C(C=C2)OC)OC)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Codonopsis Clematidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Codonopsis Ovata (Plant) Rel Props:Reference:ISBN:9788172362133 - 5. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Costus Afer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leucas Cephalotes (Plant) Rel Props:Source_db:npass_chem_all