1-(2,6-dihydroxyphenyl)tetradecan-1-one

ID: ALA4126837

Chembl Id: CHEMBL4126837

PubChem CID: 586401

Max Phase: Preclinical

Molecular Formula: C20H32O3

Molecular Weight: 320.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)c1c(O)cccc1O

Standard InChI:  InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(22)15-13-16-19(20)23/h13,15-16,22-23H,2-12,14H2,1H3

Standard InChI Key:  UGWAIUADKLHWOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4126837

   1-(2,6-Dihydroxyphenyl)tetradecan-1-one

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 320.47

Molecular Weight (Monoisotopic): 320.2351

AlogP: 5.98

#Rotatable Bonds: 13

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.97

CX Basic pKa:

CX LogP: 7.81

CX LogD: 7.80

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: 0.46

References

1. Prabha B, Neethu S, Krishnan SL, Sherin DR, Madhukrishnan M, Ananthakrishnan R, Rameshkumar KB, Manojkumar TK, Jayamurthy P, Radhakrishnan KV..  (2018)  Antidiabetic potential of phytochemicals isolated from the stem bark of Myristica fatua Houtt. var. magnifica (Bedd.) Sinclair.,  26  (12): [PMID:29789207] [10.1016/j.bmc.2018.05.020]

Source

Source(1):

• Scientific Literature