Epicoccin T
PubChem CID: 46873164
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Epicoccin T, (1R,4R,5S,9S,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12-trione, (1R,4R,5S,9S,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-21,22-dithia-3,13-diazahexacyclo(9.9.2.01,13.03,11.04,9.014,19)docosane-2,8,12-trione, CHEBI:211014 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4R,5S,9S,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12-trione |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C18H22N2O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJUQZCAFDJFOTB-SFCFVZBVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.456 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.378 |
| Compound Name | Epicoccin T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.092 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.570899200000001 |
| Inchi | InChI=1S/C18H22N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-9,11-14,21,23-24H,1-6H2/t7-,8-,9+,11+,12+,13+,14-,17-,18-/m1/s1 |
| Smiles | C1C[C@@H]([C@@H]2[C@@H]([C@H]1O)C[C@]34N2C(=O)[C@@]5(C[C@H]6[C@@H](N5C3=O)[C@H](CCC6=O)O)SS4)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients