Coryternatine A
PubChem CID: 46911013
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| Compound Synonyms | CORYTERNATINE A, 5-(((5S)-5,6,7,8-tetrahydro-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)methyl)-1,3-benzodioxole-4-carboxylic acid, 5-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, CHEMBL1209457 |
|---|---|
| Topological Polar Surface Area | 86.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H17NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZOSDBREZDOHGU-ZDUSSCGKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.769 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.255 |
| Compound Name | Coryternatine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 355.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.306383661538462 |
| Inchi | InChI=1S/C19H17NO6/c21-19(22)17-11(1-2-14-18(17)26-9-23-14)5-13-12-7-16-15(24-8-25-16)6-10(12)3-4-20-13/h1-2,6-7,13,20H,3-5,8-9H2,(H,21,22)/t13-/m0/s1 |
| Smiles | C1CN[C@H](C2=CC3=C(C=C21)OCO3)CC4=C(C5=C(C=C4)OCO5)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all