Alstilobanine E
PubChem CID: 44561425
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| Compound Synonyms | Alstilobanine E, methyl (1S,11R,12R,17S)-17-hydroxy-19-oxa-9,15-diazapentacyclo(9.6.3.02,10.03,8.012,17)icosa-2(10),3,5,7-tetraene-11-carboxylate, methyl (1S,11R,12R,17S)-17-hydroxy-19-oxa-9,15-diazapentacyclo[9.6.3.02,10.03,8.012,17]icosa-2(10),3,5,7-tetraene-11-carboxylate, CHEMBL515232 |
|---|---|
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,11R,12R,17S)-17-hydroxy-19-oxa-9,15-diazapentacyclo[9.6.3.02,10.03,8.012,17]icosa-2(10),3,5,7-tetraene-11-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C19H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOXPGQDQGREMMW-NCGUTPBLSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.2 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.258 |
| Compound Name | Alstilobanine E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.311449000000001 |
| Inchi | InChI=1S/C19H22N2O4/c1-24-17(22)18-10-25-8-12(19(23)9-20-7-6-14(18)19)15-11-4-2-3-5-13(11)21-16(15)18/h2-5,12,14,20-21,23H,6-10H2,1H3/t12-,14-,18-,19-/m1/s1 |
| Smiles | COC(=O)[C@@]12COC[C@H](C3=C1NC4=CC=CC=C43)[C@]5([C@@H]2CCNC5)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients