14Alpha-Hydroxyisocrebrine N-Oxide
PubChem CID: 15768065
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 14alpha-hydroxyisocrebrine N-oxide, (13aS,14S)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizin-10-ium-14-ol, (13aS,14S)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol, CHEMBL1092162 |
|---|---|
| Topological Polar Surface Area | 75.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (13aS,14S)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSEYHQHYVWQFRE-ACYOWCCNSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.407 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.189 |
| Compound Name | 14Alpha-Hydroxyisocrebrine N-Oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 425.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 425.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.532675748387098 |
| Inchi | InChI=1S/C24H27NO6/c1-28-18-8-7-13-21-16(12-25(27)9-5-6-17(25)23(21)26)14-10-19(29-2)20(30-3)11-15(14)22(13)24(18)31-4/h7-8,10-11,17,23,26H,5-6,9,12H2,1-4H3/t17-,23+,25?/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3=C(C[N+]4(CCC[C@H]4[C@H]3O)[O-])C5=CC(=C(C=C52)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Septica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all