Scrophuloside A
PubChem CID: 11503806
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| Compound Synonyms | Scrophuloside A, CHEMBL2436433, [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZDJNPFVWSOKTO-TULNHCNLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.388 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.666 |
| Compound Name | Scrophuloside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.185940870588236 |
| Inchi | InChI=1S/C24H26O10/c1-13(25)15-6-9-17(18(11-15)31-2)33-24-23(30)22(29)21(28)19(34-24)12-32-20(27)10-5-14-3-7-16(26)8-4-14/h3-11,19,21-24,26,28-30H,12H2,1-2H3/b10-5+/t19-,21-,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all