Epicoccin R
PubChem CID: 46873162
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| Compound Synonyms | Epicoccin R, (1R,4S,5S,7S,9R,11R,14S,15R,16R,19R)-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,5S,7S,9R,11R,14S,15R,16R,19R)-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, CHEMBL1173763, CHEBI:222867 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5S,7S,9R,11R,14S,15R,16R,19R)-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 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C18H18N2O6S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFALVCZSGSJFEA-HTJQZTFCSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Epicoccin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.033 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 454.033 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7384162000000012 |
| Inchi | InChI=1S/C18H18N2O6S3/c21-7-1-10-14(24)12-5(7)3-18(29-28-10)16(26)19-11-6-4-17(19,15(25)20(12)18)27-9(13(6)23)2-8(11)22/h5-6,8-12,14,22,24H,1-4H2/t5-,6+,8-,9-,10+,11-,12-,14-,17+,18+/m0/s1 |
| Smiles | C1[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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients