Epicoccin Q
PubChem CID: 46873161
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| Compound Synonyms | Epicoccin Q, (1R,4S,5R,6S,7S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-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,6S,7S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-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, CHEMBL1173762, CHEBI:207512 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4S,5R,6S,7S,9R,11R,14S,15R,16R,19R)-5,6,15-trihydroxy-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 | -2.4 |
| Is Pains | False |
| Molecular Formula | C18H18N2O7S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPLIJUQASWTCRI-DSHVQDPVSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Epicoccin Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.028 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.028 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.220210000000001 |
| Inchi | InChI=1S/C18H18N2O7S3/c21-6-1-7-11(23)8-4(6)2-18(30-29-7)16(27)19-9-5-3-17(19,15(26)20(8)18)28-14(10(5)22)13(25)12(9)24/h4-5,7-9,11-14,23-25H,1-3H2/t4-,5+,7+,8-,9-,11-,12+,13-,14+,17+,18+/m0/s1 |
| Smiles | C1[C@@H]2[C@@H]([C@@H]3[C@H](C1=O)C[C@@]4(N3C(=O)[C@]56C[C@@H]7[C@H](N5C4=O)[C@H]([C@@H]([C@@H](C7=O)S6)O)O)SS2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients