6-hydroxy-7,8-dimethoxy-4,4,5-trimethylchroman-2-one

ID: ALA5084036

PubChem CID: 622325

Max Phase: Preclinical

Molecular Formula: C14H18O5

Molecular Weight: 266.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(O)c(C)c2c(c1OC)OC(=O)CC2(C)C

Standard InChI:  InChI=1S/C14H18O5/c1-7-9-11(19-8(15)6-14(9,2)3)13(18-5)12(17-4)10(7)16/h16H,6H2,1-5H3

Standard InChI Key:  NYBQQTPBIGPPMU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   33.4872   -3.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2017   -3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9162   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9162   -2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6307   -3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3451   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0505   -2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8755   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0596   -3.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0596   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3451   -5.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7741   -5.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6307   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9162   -5.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9162   -5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2017   -6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2017   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4872   -5.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7727   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5084036

   Coumarin-6-ol, 3,4-dihydro-7,8-dimethoxy-4,4,5-trimethyl-

Molecule Features

Natural Product: No

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: 266.29

Molecular Weight (Monoisotopic): 266.1154

AlogP: 2.30

#Rotatable Bonds: 2

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.30

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: 1.52

References

1. Tantak MP, Sekhar V, Tao X, Zhai RG, Phanstiel O..  (2021)  Development of a Redox-Sensitive Spermine Prodrug for the Potential Treatment of Snyder Robinson Syndrome.,  64  (21.0): [PMID:34695351] [10.1021/acs.jmedchem.1c00419]

Source

Source(1):

• Scientific Literature