4-(3-hydroxyphenyl)-2,2-dimethyl-2H-chromen-7-ol

ID: ALA3220408

PubChem CID: 90667082

Max Phase: Preclinical

Molecular Formula: C17H16O3

Molecular Weight: 268.31

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)C=C(c2cccc(O)c2)c2ccc(O)cc2O1

Standard InChI:  InChI=1S/C17H16O3/c1-17(2)10-15(11-4-3-5-12(18)8-11)14-7-6-13(19)9-16(14)20-17/h3-10,18-19H,1-2H3

Standard InChI Key:  CSHQFGVHTLLLJB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   18.9205   -8.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0962   -8.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5084   -9.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2307   -7.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2295   -8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9438   -8.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9420   -7.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6566   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6601   -8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3786   -8.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0950   -7.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3718   -7.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3681   -6.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0772   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3605   -4.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467   -5.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6543   -5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5154   -8.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9291   -4.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0
  8 12  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
  8  7  2  0
 13 14  2  0
  7  4  1  0
 14 15  1  0
  8  9  1  0
 15 16  2  0
  2  1  1  0
 16 17  1  0
  4  5  2  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
  3  2  1  0
  5 19  1  0
  5  6  1  0
 17 20  1  0
M  END

Alternative Forms

Associated Targets(non-human)

C3H 10T1/2 (488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 268.31Molecular Weight (Monoisotopic): 268.1099AlogP: 3.70#Rotatable Bonds: 1
Polar Surface Area: 49.69Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.07CX Basic pKa: CX LogP: 3.70CX LogD: 3.69
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.83Np Likeness Score: 1.33

References

1. Oh S, Cho SW, Yang J, Sun HJ, Chung YS, Shin CS, Park SB.  (2011)  Discovery of a novel benzopyranyl compound as a potent in vitro and in vivo osteogenic agent,  (1): [10.1039/C0MD00149J]

Source