2-(8-Methoxy-2,2-dimethyl-2H-chromen-6-yl)ethanol

ID: ALA2229459

PubChem CID: 46918637

Max Phase: Preclinical

Molecular Formula: C14H18O3

Molecular Weight: 234.29

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(CCO)cc2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C14H18O3/c1-14(2)6-4-11-8-10(5-7-15)9-12(16-3)13(11)17-14/h4,6,8-9,15H,5,7H2,1-3H3

Standard InChI Key:  XSEXJCRLMZFKQK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   33.7071  -19.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2964  -19.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8899  -19.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7071  -20.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4124  -21.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4124  -19.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1176  -19.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1160  -20.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8203  -21.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5266  -20.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5242  -19.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8194  -19.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2347  -21.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2355  -21.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9436  -22.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8174  -18.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5241  -18.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  1  4  1  0
  1  6  1  0
  4  5  2  0
  5  8  1  0
  7  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
M  END

Alternative Forms

Associated Targets(non-human)

Colletotrichum fragariae (147 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

Biocomponents

Calculated Properties

Molecular Weight: 234.29Molecular Weight (Monoisotopic): 234.1256AlogP: 2.41#Rotatable Bonds: 3
Polar Surface Area: 38.69Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.24CX LogD: 2.24
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.87Np Likeness Score: 2.19

References

1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO..  (2010)  New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana.,  58  (17): [PMID:20695429] [10.1021/jf101626g]

Source