(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 122179244
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| Compound Synonyms | CHEMBL3581976, BDBM50498274 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | B4URF0 |
| Iupac Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNSZORQLSBGISE-QAZUOQDGSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.448 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.358 |
| Compound Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4951178666666682 |
| Inchi | InChI=1S/C24H28O12/c1-8-17(29)16-11(26)6-14(10-4-12(27)23(33-3)13(28)5-10)34-22(16)9(2)21(8)36-24-20(32)19(31)18(30)15(7-25)35-24/h4-5,14-15,18-20,24-25,27-32H,6-7H2,1-3H3/t14-,15+,18+,19-,20+,24-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=CC(=C(C(=C4)O)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all