Epicoccin N
PubChem CID: 46873061
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| Compound Synonyms | Epicoccin N, (1R,4S,5R,6S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-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,5R,6S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-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, CHEMBL1173740, CHEBI:203065, (1R,4S,5R,6S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-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 | 211.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,6S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C19H22N2O7S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWTRPOVBBGDOBW-KKRNIYGSSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Epicoccin N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.059 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3166766000000008 |
| Inchi | InChI=1S/C19H22N2O7S3/c1-29-18-4-6-8(22)2-10(24)14(25)12(6)20(18)17(28)19-5-7-9(23)3-11(30-31-19)15(26)13(7)21(19)16(18)27/h6-7,10-15,24-26H,2-5H2,1H3/t6-,7-,10-,11+,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]([C@H](CC3=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients