Tylophoridicine E
PubChem CID: 9907138
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| Compound Synonyms | tylophoridicine E, CHEMBL53004, (13aS,14S)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizine-3,14-diol, (13aS,14S)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol, SCHEMBL2239085, BDBM50213930, 6,7-Dimethoxy-12a-methyl-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene-3,13-diol |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05412, n.a. |
| Iupac Name | (13aS,14S)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBVBOLGVLBCFIL-PGRDOPGGSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.927 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.993 |
| Compound Name | Tylophoridicine E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 365.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4489635037037045 |
| Inchi | InChI=1S/C22H23NO4/c1-26-19-9-15-14-8-12(24)5-6-13(14)21-17(16(15)10-20(19)27-2)11-23-7-3-4-18(23)22(21)25/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C3=C([C@@H]([C@@H]4CCCN4C3)O)C5=C2C=C(C=C5)O)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