14,15-Dihydroxygelsenicine
PubChem CID: 44583829
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| Compound Synonyms | 14,15-dihydroxygelsenicine, (1S,2S,4S,7S,8S,11S)-6-ethyl-7,11-dihydroxy-1'-methoxyspiro(10-oxa-5-azatricyclo(5.3.1.04,8)undec-5-ene-2,3'-indole)-2'-one, (1S,2S,4S,7S,8S,11S)-6-ethyl-7,11-dihydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one, CHEMBL527011, 557113-06-1 |
|---|---|
| Topological Polar Surface Area | 91.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,7S,8S,11S)-6-ethyl-7,11-dihydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C19H22N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVRXIIBZQVCBAF-UGHGSSRZSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.126 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.587 |
| Compound Name | 14,15-Dihydroxygelsenicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.153 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.804712030769231 |
| Inchi | InChI=1S/C19H22N2O5/c1-3-14-19(24)11-9-26-16(15(19)22)18(8-12(11)20-14)10-6-4-5-7-13(10)21(25-2)17(18)23/h4-7,11-12,15-16,22,24H,3,8-9H2,1-2H3/t11-,12+,15+,16-,18+,19+/m1/s1 |
| Smiles | CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@]1([C@@H]2CO4)O)O)C5=CC=CC=C5N(C3=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients