This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Thalictiin

PubChem CID: 5464455

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Thalictiin, Apigenin, 7-beta-D-galactopyranoside, 23598-21-2, SR-05000002285, CHEMBL487995, SCHEMBL22680187, DTXSID60946399, CCG-208379, NCGC00163513-01, SR-05000002285-2, SR-05000002285-3, 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside, 5-Hydroxy-2-(4-hydroxyphenyl)-7-(4,5,6-trihydroxy-3-(hydroxymethyl)(2-oxanyloxy))-4H-chromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
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 OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 31.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 675.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P83916
Iupac Name 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.1
Gsk 4 400 Rule False
Molecular Formula C21H20O10
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key KMOUJOKENFFTPU-OBJCFNGXSA-N
Silicos It Class Soluble
Fcsp3 0.2857142857142857
Logs -3.894
Rotatable Bond Count 4.0
Logd 0.725
Synonyms thalictiin
Esol Class Soluble
Functional Groups CO, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Thalictiin
Prediction Hob Swissadme 0.0
Exact Mass 432.106
Formal Charge 0.0
Monoisotopic Mass 432.106
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 432.4
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
Esol -2.6827976838709686
Inchi InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1
Smiles C1=CC(=CC=C1C2=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)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids