Alstilobanine C
PubChem CID: 44561423
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| Compound Synonyms | Alstilobanine C, methyl (2R,6S,7S,12S)-10-oxa-3,14-diazapentacyclo(11.7.0.02,7.06,12.015,20)icosa-1(13),15,17,19-tetraene-12-carboxylate, methyl (2R,6S,7S,12S)-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate, CHEMBL462125 |
|---|---|
| Topological Polar Surface Area | 63.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R,6S,7S,12S)-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C19H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJGCISNEPWGNJS-IKTQFDNCSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -1.6 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.324 |
| Compound Name | Alstilobanine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9793552 |
| Inchi | InChI=1S/C19H22N2O3/c1-23-18(22)19-10-24-9-7-11-13(19)6-8-20-16(11)15-12-4-2-3-5-14(12)21-17(15)19/h2-5,11,13,16,20-21H,6-10H2,1H3/t11-,13-,16+,19-/m0/s1 |
| Smiles | COC(=O)[C@@]12COCC[C@H]3[C@@H]1CCN[C@H]3C4=C2NC5=CC=CC=C54 |
| 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