15-hydroxyangustilobine A
PubChem CID: 70698298
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| Compound Synonyms | 15-hydroxyangustilobine A, CHEMBL5410615, CHEBI:70510, Q27138842 |
|---|---|
| Topological Polar Surface Area | 74.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (12S,15R,16S)-15-ethenyl-16-hydroxy-14-oxa-1,10-diazapentacyclo[13.3.1.03,11.04,9.012,16]nonadeca-3(11),4,6,8-tetraene-12-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNWCDGXRGWDKHA-HSALFYBXSA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 15-hydroxyangustilobine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9459710461538466 |
| Inchi | InChI=1S/C20H22N2O4/c1-3-18-11-22-9-8-20(18,24)19(12-26-18,17(23)25-2)16-14(10-22)13-6-4-5-7-15(13)21-16/h3-7,21,24H,1,8-12H2,2H3/t18-,19+,20-/m1/s1 |
| Smiles | COC(=O)[C@@]12CO[C@]3([C@@]1(CCN(C3)CC4=C2NC5=CC=CC=C45)O)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients