7-Ethyl-8-hydroxy-6-methoxy-2,3-dimethylchromone

ID: ALA4581908

PubChem CID: 145721059

Max Phase: Preclinical

Molecular Formula: C14H16O4

Molecular Weight: 248.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1c(OC)cc2c(=O)c(C)c(C)oc2c1O

Standard InChI:  InChI=1S/C14H16O4/c1-5-9-11(17-4)6-10-12(15)7(2)8(3)18-14(10)13(9)16/h6,16H,5H2,1-4H3

Standard InChI Key:  QMQUDOVXPCNKHJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3734  -10.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870  -11.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852  -10.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006  -10.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993  -11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162  -11.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389  -11.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400  -10.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186  -10.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -9.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555  -10.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521  -11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575  -11.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589  -10.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445  -10.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433  -11.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867  -12.7188    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
  9 12  1  0
  8 13  1  0
  2 14  1  0
  1 15  1  0
 15 16  1  0
 14 17  1  0
  3 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4581908

   ---

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: 248.28

Molecular Weight (Monoisotopic): 248.1049

AlogP: 2.69

#Rotatable Bonds: 2

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: 9.49

CX Basic pKa: ┄

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: 0.93

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