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.

Balanophonin

PubChem CID: 23252258

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

Compound Synonyms balanophonin, (+)-Balanophonin, 118916-57-7, 215319-47-4, (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal, ( inverted exclamation markA)-Balanophonin, BALAPHONIN, (+/-)-balanophonin, (E)-3-((2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)acrylaldehyde, ()-Balanophonin, (-)-balanophonin, CHEMBL253335, SCHEMBL5972002, (+)-dehydrodiconiferyl aldehyde, (+)-DCA-L, HY-N2914, AKOS040760292, FS-7155, DA-48571, DA-61483, CS-0023516, E88761, E89031, Q15410247, (2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl] acrylaldehyde, 2-Propenal, 3-[2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-, [2,3,5(E)]-, rel-(E)-3-((2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)acrylaldehyde
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(C2CC3CCCCC3C2)CC1
Np Classifier Class Neolignans
Deep Smiles O=C/C=C/cccccc6)OC)))O[C@@H][C@H]5CO)))cccccc6)OC)))O
Heavy Atom Count 26.0
Classyfire Class 2-arylbenzofuran flavonoids
Scaffold Graph Node Level C1CCC(C2CC3CCCCC3O2)CC1
Isotope Atom Count 0.0
Molecular Complexity 495.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id O42713, n.a.
Iupac Name (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C20H20O6
Scaffold Graph Node Bond Level c1ccc(C2Cc3ccccc3O2)cc1
Prediction Swissadme 0.0
Inchi Key GWCSSLSMGCFIFR-LNFBDUAVSA-N
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -4.099
Rotatable Bond Count 6.0
Logd 2.12
Synonyms balanophonin
Esol Class Soluble
Functional Groups CO, c/C=C/C=O, cO, cOC
Compound Name Balanophonin
Prediction Hob Swissadme 0.0
Exact Mass 356.126
Formal Charge 0.0
Monoisotopic Mass 356.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 356.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -3.2802572615384626
Inchi InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
Smiles COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Lignans