(9R,10R,12S,13S,14S)-13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione
PubChem CID: 45112299
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| Compound Synonyms | AKOS015968345 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (9R,10R,12S,13S,14S)-13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C22H18N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GESJIKYYEGPJJU-PYDYAWQMSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.148 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.864 |
| Compound Name | (9R,10R,12S,13S,14S)-13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.116 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9063428000000004 |
| Inchi | InChI=1S/C22H18N2O6/c25-10-16-18(27)22(29)19(30-16)21(13-9-23-14-7-3-1-5-11(13)14)17(26)12-6-2-4-8-15(12)24(21)20(22)28/h1-9,16,18-19,23,25,27,29H,10H2/t16-,18-,19+,21-,22-/m0/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)[C@]34[C@@H]5[C@@]([C@H]([C@@H](O5)CO)O)(C(=O)N3C6=CC=CC=C6C4=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients