Alstolobine A, (rel)-
PubChem CID: 50900050
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| Compound Synonyms | CHEBI:70497, Alstolobine A, Alstolobine A, (rel)-, CHEMBL1651110, Q27138832 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-O-ethyl 3-O-methyl (3S,3aR,7aS)-7a-ethenyl-3-(1H-indol-2-yl)-3a,4,5,7-tetrahydro-2H-furo[2,3-c]pyridine-3,6-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XMPQHDBGVZIIJS-WTOYTKOKSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.151 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.131 |
| Compound Name | Alstolobine A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6594009724137933 |
| Inchi | InChI=1S/C22H26N2O5/c1-4-21-13-24(20(26)28-5-2)11-10-17(21)22(14-29-21,19(25)27-3)18-12-15-8-6-7-9-16(15)23-18/h4,6-9,12,17,23H,1,5,10-11,13-14H2,2-3H3/t17-,21+,22-/m0/s1 |
| Smiles | CCOC(=O)N1CC[C@H]2[C@@](C1)(OC[C@]2(C3=CC4=CC=CC=C4N3)C(=O)OC)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all