Tricin 7-glucuronide
PubChem CID: 44258271
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tricin 7-glucuronide, CHEBI:188166, LMPK12110864, (3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O[C@@H]OCC=O)O))[C@H][C@@H]C6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O13 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | HJWFFBNADKDQPV-GHZYCHRDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 7-o-diglucuronoside-4,5,7-trihydroxy-3,5-dimethoxyflavone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Tricin 7-glucuronide |
| Exact Mass | 506.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 506.4 |
| 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 |
| Inchi | InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)/t18-,19-,20?,21?,23+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729