3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-1-one

Names and Identifiers

Canonical SMILES: COc1cc(OC)c(C(=O)CCc2ccc(O)cc2)c(OC)c1

Standard InChI: InChI=1S/C18H20O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,10-11,19H,6,9H2,1-3H3

Standard InChI Key: DURZZAJJWMXMEK-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   18.0304  -19.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0293  -19.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7373  -20.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4470  -19.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4442  -19.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7356  -18.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3226  -18.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3224  -17.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1503  -18.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8596  -19.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7371  -21.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0293  -21.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1554  -20.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1566  -21.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8624  -19.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5708  -20.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2778  -19.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9849  -20.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6915  -19.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6906  -19.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9773  -18.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2736  -19.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3972  -18.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END

Alternative Forms

Parent:

ALA4539426
3-(4-Hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-1-one

Associated Targets(Human)

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 316.35	Molecular Weight (Monoisotopic): 316.1311	AlogP: 3.23	#Rotatable Bonds: 7
Polar Surface Area: 64.99	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.51	CX Basic pKa: ┄	CX LogP: 3.03	CX LogD: 3.03
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.79	Np Likeness Score: 0.57

References

1. Kishore N, Kumar P, Shanker K, Verma AK.. (2019) Human disorders associated with inflammation and the evolving role of natural products to overcome., 179 [PMID:31255927] [10.1016/j.ejmech.2019.06.034]

Source

Source(1):

Scientific Literature