1,2,8-Trihydroxy-6-methoxy-3-methylanthraquinone
PubChem CID: 177458
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| Compound Synonyms | 6-O-methylalaternin, 1,2,8-Trihydroxy-6-methoxy-3-methylanthraquinone, C40SQV4QCZ, CHEMBL556684, 1,2,8-Trihydroxy-6-methoxy-3-methylanthracene-9,10-dione, 14717-90-9, UNII-C40SQV4QCZ, SCHEMBL16226377, DTXSID80163602, 9,10-Anthracenedione, 1,2,8-trihydroxy-6-methoxy-3-methyl-, BDBM50480483, 7-methoxy-2-methyl-3,4,5-trihydroxyanthraquinone, Q27275155, 3,4,5-TRIHYDROXY-7-METHOXY-2-METHYLANTHRAQUINONE, ANTHRAQUINONE, 1,2,8-TRIHYDROXY-6-METHOXY-3-METHYL- |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P68400, P53350, P09619, Q05397, P04626, P54760, P24941, P15056, O60285, P31749, P41279, Q02763, O00444, P08581, P00533, P06213, P24385, O14965, P08069, P35916, P36888, P12931, Q96GD4, P35968 |
| Iupac Name | 1,2,8-trihydroxy-6-methoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOPGGNYCFGEWPF-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.802 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.984 |
| Compound Name | 1,2,8-Trihydroxy-6-methoxy-3-methylanthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7339855636363635 |
| Inchi | InChI=1S/C16H12O6/c1-6-3-8-12(16(21)13(6)18)15(20)11-9(14(8)19)4-7(22-2)5-10(11)17/h3-5,17-18,21H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Primula Modesta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all