5-hydroxy-8-methoxy-2,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one
PubChem CID: 14808364
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-8-methoxy-2,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSNWIIFNJMXNNS-NUMOICBXSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.618 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.761 |
| Compound Name | 5-hydroxy-8-methoxy-2,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1524788000000004 |
| Inchi | InChI=1S/C22H24O10/c1-8-4-11(24)16-13(30-8)6-10-5-12(29-3)9(2)21(15(10)18(16)26)32-22-20(28)19(27)17(25)14(7-23)31-22/h4-6,14,17,19-20,22-23,25-28H,7H2,1-3H3/t14-,17-,19+,20-,22+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Monticola (Plant) Rel Props:Source_db:cmaup_ingredients