Epicoccin S
PubChem CID: 46873163
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| Compound Synonyms | Epicoccin S, (1R,4S,5R,6R,7S,9R,11R,14S,15R,16R,19R)-6-ethoxy-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.17,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone, (1R,4S,5R,6R,7S,9R,11R,14S,15R,16R,19R)-6-ethoxy-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo(14.4.2.17,11.01,13.03,11.04,9.014,19)tricosane-2,8,12,18-tetrone, CHEMBL1172227, CHEBI:227359 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4S,5R,6R,7S,9R,11R,14S,15R,16R,19R)-6-ethoxy-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.17,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C20H22N2O7S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTXSGNLLULNYBQ-IPDYFERDSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.167 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.168 |
| Compound Name | Epicoccin S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8291448000000008 |
| Inchi | InChI=1S/C20H22N2O7S3/c1-2-29-15-14(26)11-7-5-19(30-16(15)12(7)24)17(27)22-10-6-4-20(22,18(28)21(11)19)32-31-9(13(10)25)3-8(6)23/h6-7,9-11,13-16,25-26H,2-5H2,1H3/t6-,7+,9+,10-,11-,13-,14+,15+,16+,19+,20+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H]([C@@H]2[C@H]3C[C@@]4(N2C(=O)[C@]56C[C@@H]7[C@H](N5C4=O)[C@H]([C@@H](CC7=O)SS6)O)S[C@@H]1C3=O)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