(13aR,14R)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
PubChem CID: 46183346
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| Compound Synonyms | CHEMBL1958058 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (13aR,14R)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEPWWLXWVFFRLY-XXBNENTESA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.791 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.22 |
| Compound Name | (13aR,14R)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 379.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6641272 |
| Inchi | InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C([C@H]([C@H]4CCCN4C3)O)C5=CC(=C(C=C52)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryonia Cretica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all