Strynuxline A
PubChem CID: 71304835
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| Compound Synonyms | STRYNUXLINE A, (7aS,15bR,15cR)-12,13-Dimethoxy-4,6,7a,8,15b,15c-hexahydro-2H-3,15-ethanopyrido[4'',3'':4',5']oxepino[3',2':3,4]pyrido[1,2-a]indole-2,9(1H)-dione, (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo(15.5.2.02,7.08,22.011,21.015,20)tetracosa-1(22),2,4,6,14-pentaene-9,18-dione, (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione, CHEMBL2164939 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (11S,20R,21R)-4,5-dimethoxy-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C23H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSYYPAKHVKTWTO-DVXDUOKCSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.875 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.239 |
| Compound Name | Strynuxline A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.169 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.846714800000001 |
| Inchi | InChI=1S/C23H24N2O5/c1-28-17-7-15-13-3-5-24-11-12-4-6-30-19-10-21(27)25(16(15)9-18(17)29-2)23(13)22(19)14(12)8-20(24)26/h4,7,9,14,19,22H,3,5-6,8,10-11H2,1-2H3/t14-,19-,22-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C3=C4N2C(=O)C[C@H]5[C@@H]4[C@H]6CC(=O)N(CC3)CC6=CCO5)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients