Desmorostratine
PubChem CID: 25147609
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| Compound Synonyms | desmorostratine, (12R)-7,15,16-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene, (12R)-7,15,16-trimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaene, CHEMBL456407, 1079253-22-7 |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-7,15,16-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUYKKCDYAVFQQG-CYBMUJFWSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.975 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.284 |
| Compound Name | Desmorostratine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9194564615384624 |
| Inchi | InChI=1S/C20H21NO5/c1-22-14-5-4-10-12(17(14)23-2)8-13-15-11(6-7-21-13)18(24-3)20-19(16(10)15)25-9-26-20/h4-5,13,21H,6-9H2,1-3H3/t13-/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3=C4C(=C(C5=C3[C@@H](C2)NCC5)OC)OCO4)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients