Alpha-turmerone

ID: ALA3798422

Chembl Id: CHEMBL3798422

PubChem CID: 127047698

Max Phase: Preclinical

Molecular Formula: C15H22O

Molecular Weight: 218.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)=CC(=O)C[C@H](C)C1=CC=C(C)CC1

Standard InChI:  InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3/t13-/m0/s1

Standard InChI Key:  ZMIQNSSHYBJKIL-ZDUSSCGKSA-N

Alternative Forms

  1. Parent:

    ALA3798422

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Associated Targets(Human)

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 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: 218.34Molecular Weight (Monoisotopic): 218.1671AlogP: 4.21#Rotatable Bonds: 4
Polar Surface Area: 17.07Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.00CX LogD: 4.00
Aromatic Rings: Heavy Atoms: 16QED Weighted: 0.65Np Likeness Score: 2.55

References

1. Del Prete D, Millán E, Pollastro F, Chianese G, Luciano P, Collado JA, Munoz E, Appendino G, Taglialatela-Scafati O..  (2016)  Turmeric Sesquiterpenoids: Expeditious Resolution, Comparative Bioactivity, and a New Bicyclic Turmeronoid.,  79  (2): [PMID:26788588] [10.1021/acs.jnatprod.5b00637]

Source