Emodin Bianthrone
PubChem CID: 10097848
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| Compound Synonyms | Emodin Bianthrone, 2,2',4,4',5,5'-Hexahydroxy-7,7'-dimethyl-[9,9'-bianthracene]-10,10'(9H,9'H)-dione, 1,3,8-trihydroxy-6-methyl-10-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-10H-anthracen-9-one, 2506-11-8 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,8-trihydroxy-6-methyl-10-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUXPVUHOWQPCSC-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.871 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.988 |
| Compound Name | Emodin Bianthrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0415560210526325 |
| Inchi | InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3 |
| 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)O)C=C(C=C3O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients