Endocrocin
PubChem CID: 160483
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| Compound Synonyms | Endocrocin, 481-70-9, 1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, N1OEA1S070, 1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid, UNII-N1OEA1S070, 9,10-Dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-2-anthracenecarboxylic acid, CHEBI:64450, DTXSID90197418, 2-ANTHRACENECARBOXYLIC ACID, 9,10-DIHYDRO-1,6,8-TRIHYDROXY-3-METHYL-9,10-DIOXO-, CHEMBL5078404, SCHEMBL23199115, ACon1_001814, DTXCID00119909, AKOS040734868, NCGC00180111-01, Q27133290, 9,10-Dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-2-anthracenecarboxylate |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZOHDKGTYVTYDZ-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.623 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.588 |
| Compound Name | Endocrocin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8724307565217395 |
| Inchi | InChI=1S/C16H10O7/c1-5-2-7-12(14(20)10(5)16(22)23)15(21)11-8(13(7)19)3-6(17)4-9(11)18/h2-4,17-18,20H,1H3,(H,22,23) |
| Smiles | CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients