4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
PubChem CID: 11783104
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| Compound Synonyms | CHEMBL483227, BDBM50187680 |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., O42275, P81908 |
| Iupac Name | 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOMCLUGDXHCAGV-QGZVFWFLSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.525 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.714 |
| Compound Name | 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.270003661538461 |
| Inchi | InChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(CN3CCC[C@@H]3C2)C4=CC=C(C=C4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptocarya Infectoria (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all