O,O-Dimethylphyllostemine
PubChem CID: 637044
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| Compound Synonyms | O,O-Dimethylphyllostemine, (-)-13aalpha-Secoantofine, DTXSID70348406, (-)-(R)-13aalpha-Secoantofine, 126262-27-9, (R)-6-(4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine, 7-(3,4-Dimethoxy-phenyl)-6-(4-methoxy-phenyl)-1,2,3,5,8,8a-hexahydro-indolizine, indolizine, 7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydro-6-(4-methoxyphenyl)-, (8aR)-, CHEMBL483226, DTXCID60299478, 7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H27NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOAHFBLGXWXVSL-GOSISDBHSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.687 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.914 |
| Compound Name | O,O-Dimethylphyllostemine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 365.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 365.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.492471088888888 |
| Inchi | InChI=1S/C23H27NO3/c1-25-19-9-6-16(7-10-19)21-15-24-12-4-5-18(24)14-20(21)17-8-11-22(26-2)23(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3/t18-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=C(C[C@H]3CCCN3C2)C4=CC(=C(C=C4)OC)OC |
| Nring | 4.0 |
| 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