Epicoccin M
PubChem CID: 46873060
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| Compound Synonyms | Epicoccin M, (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo(14.4.2.01,13.03,11.04,9.014,19)docosane-2,8,12,18-tetrone, (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone, CHEMBL1173739, CHEBI:223854, (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5S,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C19H22N2O6S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZVLOMZFKBEMKA-FVCPCXLRSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.188 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.29 |
| Compound Name | Epicoccin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8285828000000004 |
| Inchi | InChI=1S/C19H22N2O6S3/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-11(24)4-12(29-30-19)15(25)14(8)21(19)16(18)26/h7-8,10,12-15,23,25H,2-6H2,1H3/t7-,8-,10-,12+,13-,14-,15-,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@@H](CC6=O)SS5)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