Aromadendrin-7-O-methyl-5-O-beta-D-glucopyranoside
PubChem CID: 162967575
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| Compound Synonyms | AJ-292/21122001, Aromadendrin-7-O-methyl-5-O-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(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 | -0.2 |
| Molecular Formula | C22H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTEWBRLWRVXKPE-QQXOVPSNSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.339 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.215 |
| Compound Name | Aromadendrin-7-O-methyl-5-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.53881350909091 |
| Inchi | InChI=1S/C22H24O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19+,20-,21-,22-/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)[C@@H]([C@H](O2)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blepharostoma Trichophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Seseli Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients