Tilianin
PubChem CID: 5321954
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| Compound Synonyms | Tilianin, 4291-60-5, ACACETIN-7-GLUCOSIDE, Moldavoside, Acacetin 7-glucoside, 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, Moldavosid, Acacetin 7-O-glucoside, Tilianine, 5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, Tilianin (Standard), CHEMBL487018, SCHEMBL2048512, HY-N2555R, DTXSID00962790, NLZCOTZRUWYPTP-MIUGBVLSSA-N, EX-A3791, HY-N2555, BDBM50524080, AKOS040759320, Acacetin 7-O-.beta.-D-glucopyranoside, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-, DA-78474, FT137887, MS-28048, 1ST168514, CS-0022827, 5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside, 5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside #, 5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Description | Acacetin 7-glucoside, also known as tilianin, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Acacetin 7-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Acacetin 7-glucoside can be found in cornmint, which makes acacetin 7-glucoside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P80457, n.a., O42713, P00747, P14679 |
| Iupac Name | 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLZCOTZRUWYPTP-MIUGBVLSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.035 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.656 |
| Synonyms | Acacetin 7-glucoside, Acacetin 7-O-beta-D-glucoside, Tilianin, acacetin-7-o-glucoside, moldavoside, tilianin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Tilianin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.899729600000001 |
| Inchi | InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adenia Globosa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aglaia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anaphalis Araneosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aria Rostellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Kurramensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bhesa Nitidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Catunaregam Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Chrysanthemum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dracocephalum Foetidum (Plant) Rel Props:Reference:ISBN:9788185042053 - 17. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12776320 - 18. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Episcia Cupreata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Impatiens Edgeworthii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Jasonia Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
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FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
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FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Pterocarpus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Ranzania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Rothmannia Wittii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Reference:ISBN:9788185042145 - 40. Outgoing r'ship
FOUND_INto/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Tetrapanax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Vernonia Lanuginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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