(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 14309741
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Deep Smiles | Ccccccc6)O)))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H26O11 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 |
| Inchi Key | UOVCYPNTMQKFJE-NWQIESHVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | corchioside a, corchioside a (orcinol-3β-d-xylopyranosyl (1→6)-β-d-glucopyranoside), phenolic glycoside-corchiolside a |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Exact Mass | 418.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C18H26O11/c1-7-2-8(19)4-9(3-7)28-18-16(25)14(23)13(22)11(29-18)6-27-17-15(24)12(21)10(20)5-26-17/h2-4,10-25H,5-6H2,1H3/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Reference:ISBN:9788172362140