6-hydroxymethyl-2,2-dimethyl-2H-chromene

ID: ALA503271

Chembl Id: CHEMBL503271

Cas Number: 82441-64-3

PubChem CID: 14558470

Max Phase: Preclinical

Molecular Formula: C12H14O2

Molecular Weight: 190.24

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: eulatachromene | eulatachromene|82441-64-3|(2,2-dimethylchromen-6-yl)methanol|(2,2-Dimethyl-2H-1-benzopyran-6-yl)methanol|CHEMBL503271|SCHEMBL9033640|DTXSID40561665|CHEBI:198053|(2,2-dimethyl-2H-chromen-6-yl)methanol

Canonical SMILES:  CC1(C)C=Cc2cc(CO)ccc2O1

Standard InChI:  InChI=1S/C12H14O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7,13H,8H2,1-2H3

Standard InChI Key:  QNBPDVUHGIPLIS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Vitis vinifera (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis cinerea (4183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Colletotrichum fragariae (147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cucumis sativus (803 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Coptotermes formosanus (677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 190.24Molecular Weight (Monoisotopic): 190.0994AlogP: 2.36#Rotatable Bonds: 1
Polar Surface Area: 29.46Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.11CX LogD: 2.11
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.74Np Likeness Score: 2.25

References

1. Smith LR, Mahoney N, Molyneux RJ..  (2003)  Synthesis and structure-phytotoxicity relationships of acetylenic phenols and chromene metabolites, and their analogues, from the grapevine pathogen Eutypa lata.,  66  (2): [PMID:12608846] [10.1021/np020415t]
2. 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]
3. Meepagala KM, Osbrink W, Burandt C, Lax A, Duke SO..  (2011)  Natural-product-based chromenes as a novel class of potential termiticides.,  67  (11): [PMID:21560225] [10.1002/ps.2196]

Source