2,6,8-trihydroxy-1-methoxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
PubChem CID: 11968593
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2,6,8-trihydroxy-1-methoxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTHRLKADVCQFRL-QNEAAJQJSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.09 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.66 |
| Compound Name | 2,6,8-trihydroxy-1-methoxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8611130129032265 |
| Inchi | InChI=1S/C21H22O10/c1-30-20-10(24)3-2-8-13(21-19(29)18(28)16(26)12(6-22)31-21)9-4-7(23)5-11(25)14(9)17(27)15(8)20/h2-5,12-13,16,18-19,21-26,28-29H,6H2,1H3/t12-,13?,16-,18+,19-,21+/m1/s1 |
| Smiles | COC1=C(C=CC2=C1C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients