(2S,3R,4S,5R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
PubChem CID: 21589937
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| 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(CC2CCC(C3CC4CCCCC4C3)CC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCCccc[C@H]CO))[C@H]Oc5cc9)O))))cccccc6)OC)))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(C3CC4CCCCC4O3)CC2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O10 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC(c1ccc(OC3CCCCO3)cc1)O2 |
| Inchi Key | QDWGYCCSJIYJAE-MIUOABQOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | junipercomnoside a |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC, cO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| Exact Mass | 478.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 478.5 |
| 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/C24H30O10/c1-31-19-9-13(4-5-18(19)33-24-21(30)20(29)17(28)11-32-24)22-15(10-26)14-7-12(3-2-6-25)8-16(27)23(14)34-22/h4-5,7-9,15,17,20-22,24-30H,2-3,6,10-11H2,1H3/t15-,17+,20-,21+,22+,24-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:ISBN:9788171360536