1-Desmethylobtusin
PubChem CID: 13675113
Connections displayed (default: 10).
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| Compound Synonyms | 1-Desmethylobtusin, 90985-57-2, Desmethylobtusin, HY-N12009, DA-59918, CS-0890583, 1,2,8-trihydroxy-6,7-dimethoxy-3-methylanthraquinone |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,8-trihydroxy-6,7-dimethoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQLZLEGJAFDFLO-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.962 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.378 |
| Compound Name | 1-Desmethylobtusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.801610400000001 |
| Inchi | InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients