5,3'-Dihexanoyloxy-3,6,7,4'-tetramethoxyflavone

ID: ALA456864

PubChem CID: 10438002

Max Phase: Preclinical

Molecular Formula: C31H38O10

Molecular Weight: 570.64

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)Oc1cc(-c2oc3cc(OC)c(OC)c(OC(=O)CCCCC)c3c(=O)c2OC)ccc1OC

Standard InChI:  InChI=1S/C31H38O10/c1-7-9-11-13-24(32)39-21-17-19(15-16-20(21)35-3)28-31(38-6)27(34)26-22(40-28)18-23(36-4)29(37-5)30(26)41-25(33)14-12-10-8-2/h15-18H,7-14H2,1-6H3

Standard InChI Key:  MRFCYQGVAHCXPJ-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

Col2 (437 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KB (17409 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LNCaP (8286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lu1 (576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

P388 (20296 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: 570.64Molecular Weight (Monoisotopic): 570.2465AlogP: 6.47#Rotatable Bonds: 15
Polar Surface Area: 119.73Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 5.64CX LogD: 5.64
Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.11Np Likeness Score: 0.67

References

1. Díaz F, Chávez D, Lee D, Mi Q, Chai HB, Tan GT, Kardono LB, Riswan S, Fairchild CR, Wild R, Farnsworth NR, Cordell GA, Pezzuto JM, Kinghorn AD..  (2003)  Cytotoxic flavone analogues of vitexicarpin, a constituent of the leaves of Vitex negundo.,  66  (6): [PMID:12828478] [10.1021/np0300784]

Source