Atromentin
PubChem CID: 99148
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| Compound Synonyms | Atromentin, 519-67-5, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione, NSC-187730, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone, NSC 187730, 2,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE, p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-, CHEMBL4593579, CHEBI:149660, DTXSID60199863, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-, UNII-59557692U6, 59557692U6, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-p-benzoquinone, 3',4,4'',6'-tetrahydroxy[1,1':4',1''-terphenyl]-2',5'-dione, 1(4),2(3),2(6),3(4)-tetrahydroxy[1(1),2(1):2(4),3(1)-terphenyl]-2(2),2(5)-dione, 3',4,4'',6'-tetrahydroxy(1,1':4',1''-terphenyl)-2',5'-dione, 1(4),2(3),2(6),3(4)-Tetrahydroxy(1(1),2(1):2(4),3(1)-terphenyl)-2(2),2(5)-dione, SCHEMBL9176577, DTXCID20122354, GLXC-20759, BDBM50536674, NSC187730, AKOS040750627, Q4817643, p-Benzoquinone,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-, 2,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-, 2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)benzo-1,4-quinone #, p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-(8CI), 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-(9CI) |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT5212 |
| Xlogp | 2.3 |
| Molecular Formula | C18H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKQQKMGWCJGUCS-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.828 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.991 |
| Compound Name | Atromentin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5250863999999997 |
| Inchi | InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients