Auriculoside
PubChem CID: 442260
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| Compound Synonyms | Auriculoside, 75871-96-4, 7,3',5'-Trihydroxy-4'-methoxyflavan 3'-glucoside, C09478, (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, AC1L9CIB, SureCN4743855, CHEBI:2929, SCHEMBL4743855, DTXSID50997254, (2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((S)-7-hydroxychroman-2-yl)-2-methoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol, Q27105886, 3-Hydroxy-5-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl hexopyranoside, (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxychroman-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, 3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl beta-D-glucopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)CC1 |
| Np Classifier Class | Flavans |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC)))O)))[C@@H]CCccO6)cccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(C3CCC4CCCCC4O3)C2)OC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O10 |
| Scaffold Graph Node Bond Level | c1cc(OC2CCCCO2)cc(C2CCc3ccccc3O2)c1 |
| Inchi Key | IJMWYFHXJWRHQH-PSWNVJQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | auriculoside |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Auriculoside |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Auriculiformis (Plant) Rel Props:Source_db:npass_chem_all