[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 10744475
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| Compound Synonyms | CHEMBL496041 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C25H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHBWUJAADRENKL-SDPBRJMTSA-N |
| Fcsp3 | 0.36 |
| Logs | -4.303 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.694 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.092220200000002 |
| Inchi | InChI=1S/C25H26O12/c1-11(26)34-10-18-20(28)22(30)23(31)25(37-18)36-17-9-16-19(21(29)24(17)33-3)14(27)8-15(35-16)12-4-6-13(32-2)7-5-12/h4-9,18,20,22-23,25,28-31H,10H2,1-3H3/t18-,20-,22+,23-,25-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all