Physcion-10,10'-bianthrone
PubChem CID: 179377
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| Compound Synonyms | 21871-90-9, Physcion-10,10'-bianthrone, Physciondianthrone, CHEMBL4458918, DTXSID80944473, CZJNLQOXUCEPOH-UHFFFAOYSA-N, 4,4',5,5'-Tetrahydroxy-2,2'-dimethoxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dione |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C32H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZJNLQOXUCEPOH-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.617 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.281 |
| Compound Name | Physcion-10,10'-bianthrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.469622400000001 |
| Inchi | InChI=1S/C32H26O8/c1-13-5-17-25(19-9-15(39-3)11-23(35)29(19)31(37)27(17)21(33)7-13)26-18-6-14(2)8-22(34)28(18)32(38)30-20(26)10-16(40-4)12-24(30)36/h5-12,25-26,33-36H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC)C=C(C=C3O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients