(10S)-1,3,8,10-tetrahydroxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
PubChem CID: 73352072
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2398009 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | MTRZNLNUNVGZPP-YHFJPUIQSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (10S)-1,3,8,10-tetrahydroxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (10S)-1,3,8,10-tetrahydroxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.492413012903226 |
| Inchi | InChI=1S/C21H22O10/c1-7-2-9-14(11(24)3-7)17(27)15-10(4-8(23)5-12(15)25)21(9,30)20-19(29)18(28)16(26)13(6-22)31-20/h2-5,13,16,18-20,22-26,28-30H,6H2,1H3/t13-,16-,18+,19-,20-,21+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)O |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H22O10 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients