7-[(2S,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID: 6325060
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-[(2S,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C28H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOBUNGYBADTGQJ-ZIEHOKHKSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.358 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.584 |
| Compound Name | 7-[(2S,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8533224000000015 |
| Inchi | InChI=1S/C28H32O12/c1-13-22(30)25(33)26(34)27(38-13)37-11-17-9-20(29)24(32)28(40-17)39-16-7-8-18-21(10-16)36-12-19(23(18)31)14-3-5-15(35-2)6-4-14/h3-8,10,12-13,17,20,22,24-30,32-34H,9,11H2,1-2H3/t13-,17-,20-,22-,24+,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2C[C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients