Alstilobanine B
PubChem CID: 44561422
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| Compound Synonyms | Alstilobanine B, methyl (2R,3R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo(11.7.0.02,7.06,12.015,20)icosa-1(13),15,17,19-tetraene-12-carboxylate, methyl (2R,3R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate, CHEMBL517284 |
|---|---|
| Topological Polar Surface Area | 69.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,3R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSMMAUUKWDERDD-OKZPVNIOSA-N |
| Fcsp3 | 0.55 |
| Logs | -1.159 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.13 |
| Compound Name | Alstilobanine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.174 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1378702461538457 |
| Inchi | InChI=1S/C20H24N2O4/c1-22(24)9-7-14-12-8-10-26-11-20(14,19(23)25-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-,22+/m0/s1 |
| Smiles | C[N@+]1(CC[C@H]2[C@H]3[C@@H]1C4=C([C@@]2(COCC3)C(=O)OC)NC5=CC=CC=C54)[O-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients