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4-(3-hydroxy-5-methoxyphenethyl)benzene-1,2-diol ID: ALA5281499
Max Phase: Preclinical
Molecular Formula: C15H16O4
Molecular Weight: 260.29
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(O)cc(CCc2ccc(O)c(O)c2)c1
Standard InChI: InChI=1S/C15H16O4/c1-19-13-7-11(6-12(16)9-13)3-2-10-4-5-14(17)15(18)8-10/h4-9,16-18H,2-3H2,1H3
Standard InChI Key: XDHPAQIZOIVINE-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-2.2736 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0326 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 -0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
1 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
9 14 1 0
3 15 1 0
2 16 1 0
11 17 1 0
13 18 1 0
18 19 1 0
M END Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 260.29Molecular Weight (Monoisotopic): 260.1049AlogP: 2.60#Rotatable Bonds: 4Polar Surface Area: 69.92Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.24CX Basic pKa: ┄CX LogP: 3.44CX LogD: 3.44Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.74Np Likeness Score: 0.95
References 1. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L.. (2020) Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species., 204 [PMID:32711292 ] [10.1016/j.ejmech.2020.112530 ]