Coryternatine C
PubChem CID: 49862538
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| Compound Synonyms | Coryternatine C, 2,3-dimethoxy-6-(((5R)-5,6,7,8-tetrahydro-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)methyl)benzoic acid, 2,3-dimethoxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid, CHEMBL1209536 |
|---|---|
| Topological Polar Surface Area | 86.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,3-dimethoxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMFUNEOFNWQPNI-CQSZACIVSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.532 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.794 |
| Compound Name | Coryternatine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3431006888888892 |
| Inchi | InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m1/s1 |
| Smiles | COC1=C(C(=C(C=C1)C[C@@H]2C3=CC4=C(C=C3CCN2)OCO4)C(=O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:npass_chem_all