2-Hydroxyl emodin-1-methyl ether
PubChem CID: 10086148
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| Compound Synonyms | 2-Hydroxyl emodin-1-methyl ether, 346434-45-5, 2,6,8-Trihydroxy-1-methoxy-3-methylanthracene-9,10-dione, 2-hydroxyemodin 1-methyl ether, CHEMBL479129, SCHEMBL16227125, JGWNHIDADWFGIJ-UHFFFAOYSA-, HY-N9961, DA-69795, CS-0227001, D85147, InChI=1/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3 |
|---|---|
| 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 |
| Iupac Name | 2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGWNHIDADWFGIJ-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.473 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.358 |
| Compound Name | 2-Hydroxyl emodin-1-methyl ether |
| 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(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1O)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 Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all