Epicorynoxidine
PubChem CID: 21589011
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| Compound Synonyms | Epicorynoxidine, 58000-48-9, (7R,13aS)-2,3,9,10-tetramethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium, HY-N7011, AKOS040760378, FS-6872, DA-73146, CS-0101575, (6R,12bS)-3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-6-ium-6-olate |
|---|---|
| Topological Polar Surface Area | 55.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R,13aS)-2,3,9,10-tetramethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYEMUDHNCZHUKC-HTAPYJJXSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.107 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.167 |
| Compound Name | Epicorynoxidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8961734888888895 |
| Inchi | InChI=1S/C21H25NO5/c1-24-18-6-5-13-9-17-15-11-20(26-3)19(25-2)10-14(15)7-8-22(17,23)12-16(13)21(18)27-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-,22+/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CC[N@+]3(C2)[O-])OC)OC)C=C1)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeschynomene Indica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all