1,8-dihydroxy-3-(hydroxymethyl)-10-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10H-anthracen-9-one
PubChem CID: 44567022
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| Compound Synonyms | CHEMBL465266 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPWMXBYQRNHQPZ-OAOJGRSWSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.801 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.649 |
| Compound Name | 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2474070965517243 |
| Inchi | InChI=1S/C20H20O9/c21-6-8-4-10-15(12(23)5-8)17(26)14-9(2-1-3-11(14)22)19(10)29-20-18(27)16(25)13(24)7-28-20/h1-5,13,16,18-25,27H,6-7H2/t13-,16-,18+,19?,20-/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@H](O1)OC2C3=C(C(=CC=C3)O)C(=O)C4=C2C=C(C=C4O)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients