(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
PubChem CID: 10022621
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| Compound Synonyms | CHEMBL484050 |
|---|---|
| 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 | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODPLWLKKGHQYFQ-CYBMUJFWSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.935 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.494 |
| Compound Name | (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1366272 |
| Inchi | InChI=1S/C23H25NO4/c1-26-21-9-16-15(8-20(21)25)19-12-24-6-4-5-13(24)7-14(19)17-10-22(27-2)23(28-3)11-18(16)17/h8-11,13,25H,4-7,12H2,1-3H3/t13-/m1/s1 |
| Smiles | COC1=C(C=C2C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C5C2=C1)OC)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all