(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
PubChem CID: 29927688
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AKOS015965310, AC-6081 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEBZICJXOLWKGO-HKTJVKLFSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.586 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.163 |
| Compound Name | (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2896056285714295 |
| Inchi | InChI=1S/C25H22O10/c26-9-13-5-11(1-3-15(13)29)24-20(10-27)33-17-4-2-12(6-18(17)34-24)25-23(32)22(31)21-16(30)7-14(28)8-19(21)35-25/h1-8,20,23-30,32H,9-10H2/t20-,23+,24-,25-/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients