7-Hydroxy-5-methoxy-2,3-dimethylchromone

ID: ALA4519856

PubChem CID: 145721057

Max Phase: Preclinical

Molecular Formula: C12H12O4

Molecular Weight: 220.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)cc2oc(C)c(C)c(=O)c12

Standard InChI:  InChI=1S/C12H12O4/c1-6-7(2)16-10-5-8(13)4-9(15-3)11(10)12(6)14/h4-5,13H,1-3H3

Standard InChI Key:  QGWJPNGEPMJUDS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   27.6445   -3.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6433   -4.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3577   -5.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3559   -3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0708   -3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0696   -4.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7861   -5.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5083   -4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5095   -3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7885   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7885   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3534   -2.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6381   -2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2245   -3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2212   -5.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9289   -5.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
  9 14  1  0
  8 15  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4519856

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 220.22

Molecular Weight (Monoisotopic): 220.0736

AlogP: 2.12

#Rotatable Bonds: 1

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.57

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: 1.34

References

1. Liao HX, Zheng CJ, Huang GL, Mei RQ, Nong XH, Shao TM, Chen GY, Wang CY..  (2019)  Bioactive Polyketide Derivatives from the Mangrove-Derived Fungus Daldinia eschscholtzii HJ004.,  82  (8): [PMID:31373815] [10.1021/acs.jnatprod.9b00241]

Source

Source(1):

• Scientific Literature