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.

Cannabiscitrin

PubChem CID: 5486615

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

Compound Synonyms Cannabiscitrin, 520-14-9, Myricetin 3'-glucoside, 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one, myricetin 3'-O-beta-D-glucopyranoside, 3'-(Glucopyranosyloxy)-3,4',5,5',7-pentahydroxyflavone, BRN 0069547, 4H-1-Benzopyran-4-one, 2-(3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl)-3,5,7-trihydroxy-, 4-18-00-03597 (Beilstein Handbook Reference), CHEBI:75816, DTXSID80199961, Flavone, 3'-(glucopyranosyloxy)-3,4',5,5',7-pentahydroxy-, HY-N7905, AKOS040763772, FS-8365, DA-62027, CS-0138781, Q27145565, 2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 227.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles OC[C@H]O[C@@H]Occcccc6O))O)))cocccO)ccc6c=O)c%10O))))O))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 34.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 789.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.0
Gsk 4 400 Rule False
Molecular Formula C21H20O13
Scaffold Graph Node Bond Level O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key ZJYAVUPWMNHHEU-GFOOFYSOSA-N
Silicos It Class Soluble
Fcsp3 0.2857142857142857
Logs -3.485
Rotatable Bond Count 4.0
Logd -0.242
Synonyms cannabiscitrin, myricetin glucoside cannabiscitrin
Esol Class Soluble
Functional Groups CO, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Cannabiscitrin
Prediction Hob Swissadme 0.0
Exact Mass 480.09
Formal Charge 0.0
Monoisotopic Mass 480.09
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 480.4
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 -2.5434788941176483
Inchi InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1
Smiles C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)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