3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 11061581
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C33H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGNWBQWUWOUMHU-ZKAPJVHLSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.072 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.16 |
| Compound Name | 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 724.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5691798627451017 |
| Inchi | InChI=1S/C33H40O18/c1-11-21(36)25(40)28(43)31(46-11)49-15-7-17(35)20-18(8-15)45-10-16(23(20)38)13-3-5-14(6-4-13)48-33-30(27(42)24(39)19(9-34)50-33)51-32-29(44)26(41)22(37)12(2)47-32/h3-8,10-12,19,21-22,24-37,39-44H,9H2,1-2H3/t11-,12-,19+,21-,22-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients