3-[(6-Deoxy--L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
PubChem CID: 124519048
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AKOS040762670, 3-[(6-Deoxy--L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrano[2,3-h]chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C27H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFACBAJBHOSYOZ-GULSFEPBSA-N |
| Fcsp3 | 0.3703703703703703 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3-[(6-Deoxy--L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 512.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.484768200000002 |
| Inchi | InChI=1S/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3/t12-,19-,21+,22+,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)C5=CC=C(C=C5)OC)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients