Epicoccin O
PubChem CID: 46873062
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| Compound Synonyms | Epicoccin O, (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-Dihydroxy-11-(methylsulphanyl)-21-thia-3,13-diazahexacyclo(15.3.1.0,.0,.0,.0,)henicosane-2,8,12,18-tetrone, (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-Dihydroxy-11-(methylsulphanyl)-21-thia-3,13-diazahexacyclo[15.3.1.0,.0,.0,.0,]henicosane-2,8,12,18-tetrone, (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo(15.3.1.01,13.03,11.04,9.014,19)henicosane-2,8,12,18-tetrone, (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone, CHEBI:203829, (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5S,9R,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H22N2O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIGDXSIYPPSPQT-VSVMUBLBSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -1.876 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.082 |
| Compound Name | Epicoccin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.092 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8754674000000005 |
| Inchi | InChI=1S/C19H22N2O6S2/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-14(21(19)16(18)26)11(24)4-12(29-19)15(8)25/h7-8,10-14,23-24H,2-6H2,1H3/t7-,8+,10-,11-,12-,13-,14-,18+,19+/m0/s1 |
| Smiles | CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@]45C[C@@H]6[C@H](N4C2=O)[C@H](C[C@@H](C6=O)S5)O)[C@H](CCC3=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients