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.

(1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one

PubChem CID: 6474893

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

ℹ️ Click here to know more about the properties
Compound Synonyms Go-Y022, (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one, CHEMBL128729, 1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one, 1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one, SCHEMBL1493282, DTXSID001176618, BDBM50067028, 131359-25-6, AA-504/21112006, 1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta-1,4-dien-3-one, 1,5-bis-(4-hydroxy-3-methoxyphenyl)-penta-1,4-dien-3-one, (1E,4E)-1,5-bis(4-hydroxy-3-methoxy-phenyl)penta-1,4-dien-3-one, (1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one, (1E,4E)-1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta-1,4-dien-3-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)CCC1CCCCC1
Np Classifier Class Linear diarylheptanoids
Deep Smiles COccc/C=C/C=O)/C=C/cccccc6)OC)))O))))))))))ccc6O
Heavy Atom Count 24.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)CCC1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 419.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q7ZJM1, P05177, P10635, n.a., P14679, P13726, P28845, P16232, P80365, P50233, P18054, P09917, Q16236, Q04206, P40763
Iupac Name (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT208, NPT110, NPT1137, NPT570, NPT152, NPT38
Xlogp 3.3
Gsk 4 400 Rule True
Molecular Formula C19H18O5
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)C=Cc1ccccc1
Prediction Swissadme 0.0
Inchi Key ISIMGBQRFXXNON-FCXRPNKRSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1052631578947368
Logs -3.981
Rotatable Bond Count 6.0
Logd 3.267
Synonyms 1,5-bis-(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Esol Class Soluble
Functional Groups c/C=C/C(=O)/C=C/c, cO, cOC
Compound Name (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Prediction Hob Swissadme 0.0
Exact Mass 326.115
Formal Charge 0.0
Monoisotopic Mass 326.115
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 326.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -3.9478576000000007
Inchi InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Diarylheptanoids

Back to Browse   Back to Home