Iriflophenone 3-C-glucoside
PubChem CID: 184358
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| Compound Synonyms | Iriflophenone 3-C-glucoside, 104669-02-5, Iriflophenone 3-C-b-D-glucopyranoside, Iriflophenone 3-C-beta-D-glucopyranoside, Iriflophenone-3-C-beta-flucoside, (4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone, Iriflophenone 3-C-beta-D-glucoside, MFCD20260926, MEGxp0_001276, CHEMBL3358632, ACon1_001328, HY-N4008R, DTXSID00904231, HY-N4008, Iriflophenone 3-C--D-glucopyranoside, AKOS040733463, MI44376, Iriflophenone 3-C-glucoside (Standard), Iriflophenone3-C-beta-D-glucopyranoside, NCGC00180623-01, DA-54376, MS-27007, CS-0024421, NS00097606, G14080, BRD-K02278754-001-01-1, Iriflophenone 3-C-beta-D-glucopyranoside, analytical standard, (2R,3S,4R,5R,6S)-2-(HYDROXYMETHYL)-6-[2,4,6-TRIHYDROXY-3-(4-HYDROXYBENZOYL)PHENYL]OXANE-3,4,5-TRIOL, Iriflophenone 3-C-b-D-Glucopyranoside, Methanone, (3-ss-D-glucopyranosyl-2,4,6-trihydroxyphenyl)(4-hydroxyphenyl)-, (3-ss-D-Glucopyranosyl-2,4,6-trihydroxyphenyl)(4-hydroxyphenyl)methanone, Iriflophenone 3-C-ss-glucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCCC(C2CCCCC2)C1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)cccccc6))O)))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1CCCC(C2CCCCO2)C1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O10 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1cccc(C2CCCCO2)c1 |
| Inchi Key | BZYKNVLTMWYEFA-ZJKJAXBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | iriflophenone-3-c-beta-d-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(c)=O, cO |
| Compound Name | Iriflophenone 3-C-glucoside |
| Exact Mass | 408.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 408.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hypodematium Crenatum (Plant) Rel Props:Reference:ISBN:9788185042138