2-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-6-methyl-10H-anthracen-9-one
PubChem CID: 118720984
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| Compound Synonyms | CHEMBL3355663 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C30H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CECFRXAAINWUNH-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.418 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.199 |
| Compound Name | 2-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.423533333333335 |
| Inchi | InChI=1S/C30H22O6/c1-13-8-16-12-15-6-7-18(28(34)24(15)29(35)23(16)21(32)10-13)25-17-4-3-5-20(31)26(17)30(36)27-19(25)9-14(2)11-22(27)33/h3-11,25,31-34H,12H2,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=CC(=C3O)C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Karwinskia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients