2,5-dimethyl-7-hydroxychromone

ID: ALA509319

Chembl Id: CHEMBL509319

Cas Number: 38412-47-4

PubChem CID: 5316891

Max Phase: Preclinical

Molecular Formula: C11H10O3

Molecular Weight: 190.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c2c(C)cc(O)cc2o1

Standard InChI:  InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3

Standard InChI Key:  CRNGFKXWIYTEPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA509319

   7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-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: 190.20

Molecular Weight (Monoisotopic): 190.0630

AlogP: 2.12

#Rotatable Bonds: 0

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.65

CX Basic pKa:

CX LogP: 2.08

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: 1.38

References

1. Aly AH, Edrada-Ebel R, Indriani ID, Wray V, Müller WE, Totzke F, Zirrgiebel U, Schächtele C, Kubbutat MH, Lin WH, Proksch P, Ebel R..  (2008)  Cytotoxic metabolites from the fungal endophyte Alternaria sp. and their subsequent detection in its host plant Polygonum senegalense.,  71  (6): [PMID:18494522] [10.1021/np070447m]

2. Aly AH, Debbab A, Clements C, Edrada-Ebel R, Orlikova B, Diederich M, Wray V, Lin W, Proksch P..  (2011)  NF kappa B inhibitors and antitrypanosomal metabolites from endophytic fungus Penicillium sp. isolated from Limonium tubiflorum.,  19  (1): [PMID:21146414] [10.1016/j.bmc.2010.11.012]

3. Fang W, Wang J, Wang J, Shi L, Li K, Lin X, Min Y, Yang B, Tang L, Liu Y, Zhou X..  (2018)  Cytotoxic and Antibacterial Eremophilane Sesquiterpenes from the Marine-Derived Fungus Cochliobolus lunatus SCSIO41401.,  81  (6): [PMID:29786436] [10.1021/acs.jnatprod.8b00015]

Source

Source(1):

• Scientific Literature