1,5,6,8-Tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID: 5315956
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| Compound Synonyms | Clavorubin, 2960-94-3, 1,5,6,8-TETRAHYDROXY-3-METHYL-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID, 1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid, CHEMBL5090356, SCHEMBL10905880, DTXSID00415695, CHEBI:224936, 1,5,6,8-TETRAHYDROXY-3-METHYL-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLICACID |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H10O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REDGYIBZSZFWKD-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.129 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.182 |
| Compound Name | 1,5,6,8-Tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 330.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.068988000000001 |
| Inchi | InChI=1S/C16H10O8/c1-4-2-5-9(14(21)8(4)16(23)24)15(22)10-6(17)3-7(18)13(20)11(10)12(5)19/h2-3,17-18,20-21H,1H3,(H,23,24) |
| Smiles | CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients