(1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
PubChem CID: 162830837
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | XAOOOVFRRCYNSK-OULYWDSQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.168 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 440.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.350513838709678 |
| Inchi | InChI=1S/C21H28O10/c1-9-11(29-20-17(26)16(25)14(23)12(7-22)30-20)3-5-21(2)13(9)15(24)19(27)31-18(21)10-4-6-28-8-10/h4,6,8-9,11-12,14,16-18,20,22-26H,3,5,7H2,1-2H3/t9-,11+,12-,14-,16-,17-,18+,20-,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@@]2(C1=C(C(=O)O[C@H]2C3=COC=C3)O)C)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H28O10 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients