1-(2,4-dihydroxy-5-methylphenyl)hex-4-en-1-one

ID: ALA443858

Chembl Id: CHEMBL443858

Cas Number: 859155-90-1

PubChem CID: 11390386

Max Phase: Preclinical

Molecular Formula: C13H16O3

Molecular Weight: 220.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/CCC(=O)c1cc(C)c(O)cc1O

Standard InChI:  InChI=1S/C13H16O3/c1-3-4-5-6-11(14)10-7-9(2)12(15)8-13(10)16/h3-4,7-8,15-16H,5-6H2,1-2H3/b4-3+

Standard InChI Key:  PZLKKLWFFFEJHP-ONEGZZNKSA-N

Alternative Forms

1. Parent:

   

   ALA443858

   SOHIRNONE A

Molecule Features

Natural Product: No

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: 220.27

Molecular Weight (Monoisotopic): 220.1099

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.18

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.69

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: 1.35

References

1. Maskey RP, Grün-Wollny I, Laatsch H..  (2005)  Sorbicillin analogues and related dimeric compounds from Penicillium notatum.,  68  (6): [PMID:15974609] [10.1021/np040137t]

2. Zhang P, Deng Y, Lin X, Chen B, Li J, Liu H, Chen S, Liu L..  (2019)  Anti-inflammatory Mono- and Dimeric Sorbicillinoids from the Marine-Derived Fungus Trichoderma reesei 4670.,  82  (4): [PMID:30920218] [10.1021/acs.jnatprod.8b01029]

Source

Source(1):

• Scientific Literature