Epicoccin J
PubChem CID: 46873057
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| Compound Synonyms | Epicoccin J, (1R,4S,5S,9R,11R,14S,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo(11.7.0.03,11.04,9.014,19)icos-6-ene-2,8,12,18-tetrone, (1R,4S,5S,9R,11R,14S,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icos-6-ene-2,8,12,18-tetrone, (1R,4S,5S,9R,11R,14S,15S,19R)-5,15-Dihydroxy-1,11-bis(methylsulphanyl)-3,13-diazapentacyclo(11.7.0.0,.0,.0,)icos-6-ene-2,8,12,18-tetrone, (1R,4S,5S,9R,11R,14S,15S,19R)-5,15-Dihydroxy-1,11-bis(methylsulphanyl)-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icos-6-ene-2,8,12,18-tetrone, CHEMBL1172023, CHEBI:199813, (1R,4S,5S,9R,11R,14S,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icos-6-ene-2,8,12,18-tetrone |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,5S,9R,11R,14S,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icos-6-ene-2,8,12,18-tetrone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C20H24N2O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOXQVMHGUNMPOZ-RIJSRGPQSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Epicoccin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.108 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 452.108 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9594348000000013 |
| Inchi | InChI=1S/C20H24N2O6S2/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/h3,5,9-10,13-16,25-26H,4,6-8H2,1-2H3/t9-,10-,13-,14-,15-,16-,19+,20+/m0/s1 |
| Smiles | CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@@]4(C[C@@H]5[C@H](N4C2=O)[C@H](C=CC5=O)O)SC)[C@H](CCC3=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients