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Kuraidin

PubChem CID: 44428631

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Compound Synonyms Kuraridine, KURAIDIN, kuraridin, 34981-25-4, (E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-6-methoxy-3-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one, CHEMBL243362, Z399B8AG6Z, PIAPWPAWQGDOMN-SXAWMYDMSA-N, DTXSID501319126, GLXC-17536, BDBM50366787, EX-A10416, AKOS040761957, MS-27861, HY-121381, CS-0081833, G14109, 2,2',4,4'-Tetrahydroxy-6'-methoxy-3'-(5-methyl-2-isopropenylhex-4-enyl)chalcone, (2E)-1-[2,4-Dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]phenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one, 2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]phenyl]-3-(2,4-dihydroxyphenyl)-, (2E)-, 2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-[5-methyl-2-(1-methylethenyl)-4-hexenyl]phenyl]-3-(2,4-dihydroxyphenyl)-, (E)-(+)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCCCC1
Np Classifier Class Chalcones
Deep Smiles COcccO)ccc6C=O)/C=C/cccccc6O)))O)))))))))O))C[C@H]C=C)C))CC=CC)C
Heavy Atom Count 32.0
Classyfire Class Linear 1,3-diarylpropanoids
Scaffold Graph Node Level OC(CCC1CCCCC1)C1CCCCC1
Classyfire Subclass Chalcones and dihydrochalcones
Isotope Atom Count 0.0
Molecular Complexity 694.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id O54735, P54748, P13866, P31639, P23219
Iupac Name (E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT30
Xlogp 6.5
Gsk 4 400 Rule False
Molecular Formula C26H30O6
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key PIAPWPAWQGDOMN-SXAWMYDMSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2692307692307692
Logs -3.942
Rotatable Bond Count 9.0
Logd 3.749
Synonyms kuraridin
Esol Class Poorly soluble
Functional Groups C=C(C)C, CC=C(C)C, c/C=C/C(c)=O, cO, cOC
Compound Name Kuraidin
Prediction Hob Swissadme 0.0
Exact Mass 438.204
Formal Charge 0.0
Monoisotopic Mass 438.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 438.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -6.362524
Inchi InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1
Smiles CC(=CC[C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Flavonoids