beta-D-Glucopyranoside, 2-(2,4,5-trihydroxyphenyl)ethyl, 2-(3,4-dihydroxybenzeneacetate)
PubChem CID: 16091524
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| Compound Synonyms | TERNSTROSIDE F, 914649-36-8, CHEBI:66208, DTXSID301127672, Q27134745, 2-(2,4,5-trihydroxyphenyl)ethyl 2-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside, 2-(2,4,5-trihydroxyphenyl)ethyl 2-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside, beta-D-Glucopyranoside, 2-(2,4,5-trihydroxyphenyl)ethyl, 2-(3,4-dihydroxybenzeneacetate), I(2)-D-Glucopyranoside, 2-(2,4,5-trihydroxyphenyl)ethyl, 2-(3,4-dihydroxybenzeneacetate), [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCCCC1CCCC1CCCCC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCcccO)ccc6O)))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)Ccccccc6)O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CCCOC1OCCC1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O12 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CCCOC1OCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHBCQZHHEGRATF-MIUGBVLSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4090909090909091 |
| Logs | -0.889 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.123 |
| Synonyms | tetraacetate,3,acyl-3,4-dehydrogentiopicroside |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@@H](C)OC, cO |
| Compound Name | beta-D-Glucopyranoside, 2-(2,4,5-trihydroxyphenyl)ethyl, 2-(3,4-dihydroxybenzeneacetate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 482.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.6872920705882364 |
| Inchi | InChI=1S/C22H26O12/c23-9-17-19(30)20(31)21(34-18(29)6-10-1-2-12(24)14(26)5-10)22(33-17)32-4-3-11-7-15(27)16(28)8-13(11)25/h1-2,5,7-8,17,19-28,30-31H,3-4,6,9H2/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3O)O)O)CO)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Enicostema Axillare (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Ternstroemia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all