[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate
PubChem CID: 102036276
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C26H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNWQEJAJYAGDAO-WTXILHKTSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.442 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.882 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 526.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9634636842105286 |
| Inchi | InChI=1S/C26H22O12/c1-11(28)34-25-22(33)21(32)16(10-27)36-26(25)35-15-7-3-13-5-9-18(31)38-24(13)20(15)19-14(29)6-2-12-4-8-17(30)37-23(12)19/h2-9,16,21-22,25-27,29,32-33H,10H2,1H3/t16-,21-,22+,25-,26-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(C3=C(C=C2)C=CC(=O)O3)C4=C(C=CC5=C4OC(=O)C=C5)O)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients