Epicoccin L
PubChem CID: 46873059
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| Compound Synonyms | Epicoccin L, (1R,4S,5S,9R,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo(11.7.0.03,11.04,9.014,19)icosane-2,8,12-trione, (1R,4S,5S,9R,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12-trione, (1R,4S,5S,9R,11R,14S,15S,18S,19S)-5,15,18-Trihydroxy-1,11-bis(methylsulphanyl)-3,13-diazapentacyclo(11.7.0.0,.0,.0,)icosane-2,8,12-trione, (1R,4S,5S,9R,11R,14S,15S,18S,19S)-5,15,18-Trihydroxy-1,11-bis(methylsulphanyl)-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosane-2,8,12-trione, CHEMBL1172226, CHEBI:204216, (1R,4S,5S,9R,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-1,11-bis(methylsulanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12-trione |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5S,9R,11R,14S,15S,18S,19S)-5,15,18-trihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12-trione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C20H28N2O6S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICHLCEDVEBEDDC-WJQJLFQASA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Epicoccin L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.139 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 456.139 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1608332000000012 |
| Inchi | InChI=1S/C20H28N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h9-11,13-16,23,25-26H,3-8H2,1-2H3/t9-,10+,11+,13+,14+,15+,16+,19-,20-/m1/s1 |
| Smiles | CS[C@@]12C[C@@H]3[C@H](CC[C@@H]([C@H]3N1C(=O)[C@@]4(C[C@@H]5[C@H](N4C2=O)[C@H](CCC5=O)O)SC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients