[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 11028294
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C28H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGNMNXBNAMBVDH-JBNXNSBISA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.894 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.247 |
| Compound Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 584.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.58943224761905 |
| Inchi | InChI=1S/C28H24O14/c1-10-20(34)25(41-27(38)12-6-16(32)21(35)17(33)7-12)23(37)28(39-10)42-26-22(36)19-15(31)8-14(30)9-18(19)40-24(26)11-2-4-13(29)5-3-11/h2-10,20,23,25,28-35,37H,1H3/t10-,20-,23+,25+,28-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ekebergia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients