Tylophoridicine F
PubChem CID: 44443383
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| Compound Synonyms | tylophoridicine F, CHEMBL401479, (13aS,14R)-3,6,7-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizin-10-ium-14-ol, (13aS,14R)-3,6,7-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol, BDBM50213929 |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05412 |
| Iupac Name | (13aS,14R)-3,6,7-trimethoxy-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 | C23H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHQULSXBVKOENG-OSAZCDQKSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.57 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.051 |
| Compound Name | Tylophoridicine F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 395.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 395.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.397762379310345 |
| Inchi | InChI=1S/C23H25NO5/c1-27-13-6-7-14-15(9-13)16-10-20(28-2)21(29-3)11-17(16)18-12-24(26)8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-,24?/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C[N+]4(CCC[C@H]4[C@@H]3O)[O-])C5=CC(=C(C=C52)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all