1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione
PubChem CID: 10469084
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| Compound Synonyms | 1-O-Methylemodin, 3775-08-4, 1-METHYL EMODIN, 1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione, 6,8-Dihydroxy-1-methoxy-3-methylanthraquinone, O-methylemodin, CHEMBL453316, SCHEMBL16225819, 1,3-dihydroxy-8-methoxy-6-methyl-anthracene-9,10-dione, 9,10-Anthracenedione, 1,3-dihydroxy-8-methoxy-6-methyl-, DTXSID30440475, CHEBI:216784, HY-N9755, CS-0203763, D85146 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-8-methoxy-6-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKIAXVIGUJMLHC-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -5.318 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.809 |
| Compound Name | 1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8745125428571425 |
| Inchi | InChI=1S/C16H12O5/c1-7-3-9-14(12(4-7)21-2)16(20)13-10(15(9)19)5-8(17)6-11(13)18/h3-6,17-18H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all