1,8,10-Trihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
PubChem CID: 15945068
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| Compound Synonyms | MLS000574858, CHEMBL1721715, HMS2225J23, HMS3327E04, SMR000156240 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96KQ7, O75496 |
| Iupac Name | 1,8,10-trihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQFYMIDDRRJKBM-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.371 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.835 |
| Compound Name | 1,8,10-Trihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.623267600000001 |
| Inchi | InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)21(10,29)20-19(28)18(27)16(25)13(7-22)30-20/h2-6,13,16,18-20,22-25,27-29H,7H2,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all