(1R,2S,3R,4R,6R)-4-[[(6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID: 163079441
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,3R,4R,6R)-4-[[(6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUUYIHVPXTUHEO-NKOFZWFESA-N |
| Fcsp3 | 0.5 |
| Logs | -3.838 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.45 |
| Compound Name | (1R,2S,3R,4R,6R)-4-[[(6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.50346070909091 |
| Inchi | InChI=1S/C24H28O9/c1-29-18-7-14-15-10-31-16-6-12(32-20-5-11(9-25)21(26)23(28)22(20)27)3-4-13(16)24(15)33-17(14)8-19(18)30-2/h3-4,6-8,11,15,20-28H,5,9-10H2,1-2H3/t11-,15+,20-,21-,22+,23+,24+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@@H]5C[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients