Fimbricalyx B

ID: ALA2409525

Chembl Id: CHEMBL2409525

PubChem CID: 71746631

Max Phase: Preclinical

Molecular Formula: C18H16O5

Molecular Weight: 312.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC1=C2C(=CC(=O)C(O)=C2C)c2cc(OC)c(C)cc2C1=O

Standard InChI:  InChI=1S/C18H16O5/c1-8-5-12-10(7-14(8)22-3)11-6-13(19)16(20)9(2)15(11)18(23-4)17(12)21/h5-7,20H,1-4H3

Standard InChI Key:  IYGRWBQEGQIQRP-UHFFFAOYSA-N

Associated Targets(Human)

NCI-H187 (598 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KB (17409 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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: 312.32Molecular Weight (Monoisotopic): 312.0998AlogP: 2.90#Rotatable Bonds: 2
Polar Surface Area: 72.83Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 8.72CX Basic pKa: CX LogP: 1.82CX LogD: 1.80
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.91Np Likeness Score: 1.77

References

1. Seephonkai P, Pyne SG, Willis AC, Lie W..  (2013)  Bioactive compounds from the roots of Strophioblachia fimbricalyx.,  76  (7): [PMID:23806014] [10.1021/np400268d]

Source