14-Acetoxygelsenicine
PubChem CID: 11962104
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| Compound Synonyms | 14-acetoxygelsenicine, ((1S,2S,4S,7R,8S,11R)-6-ethyl-1'-methoxy-2'-oxospiro(10-oxa-5-azatricyclo(5.3.1.04,8)undec-5-ene-2,3'-indole)-11-yl) acetate, (1's,3R,4's,7'r,8's,11'r)-6'-Ethyl-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro(indole-3,2'-tricyclo(5.3.1.0,)undecan)-5'-en-11'-yl acetic acid, (1's,3R,4's,7'r,8's,11'r)-6'-Ethyl-1-methoxy-2-oxo-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0,]undecan]-5'-en-11'-yl acetic acid, [(1S,2S,4S,7R,8S,11R)-6-ethyl-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-11-yl] acetate, CHEMBL497706, 881184-27-6 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,4S,7R,8S,11R)-6-ethyl-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLBPCDDHLQCMGP-RAXDMVSQSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.708 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.429 |
| Compound Name | 14-Acetoxygelsenicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.169 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6598498285714287 |
| Inchi | InChI=1S/C21H24N2O5/c1-4-14-17-12-10-27-19(18(17)28-11(2)24)21(9-15(12)22-14)13-7-5-6-8-16(13)23(26-3)20(21)25/h5-8,12,15,17-19H,4,9-10H2,1-3H3/t12-,15+,17-,18-,19-,21+/m1/s1 |
| Smiles | CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)OC(=O)C)C5=CC=CC=C5N(C3=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Aristolochia Elegans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Desmodium Elegans (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Galium Elegans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Helenium Elegans (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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FOUND_INto/from Thalictrum Elegans (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference: