Irisxanthone
PubChem CID: 5281637
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Irisxanthone, 51419-56-8, 1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one, C10067, AC1NQYSA, Compound NP-007365, CHEBI:5973, DTXSID70415162, MolPort-005-944-901, ZINC04098528, AKOS040739504, NP-007365, NS00097614, Q27106955, (1S)-1,5-anhydro-1-(1,3,6-trihydroxy-5-methoxy-9-oxo-9H-xanthen-2-yl)-D-glucitol, 1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTQVPZUZBBTLNO-HSLVGEKZSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.567 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.061 |
| Compound Name | Irisxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.996681348387097 |
| Inchi | InChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1 |
| Smiles | COC1=C(C=CC2=C1OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Source_db:cmaup_ingredients