Pleionol

ID: ALA5277218

Chembl Id: CHEMBL5277218

Max Phase: Preclinical

Molecular Formula: C23H22O5

Molecular Weight: 378.42

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C2c3ccc(O)cc3CCc3cc(O)cc(OC)c32)ccc1O

Standard InChI:  InChI=1S/C23H22O5/c1-27-20-11-15(5-8-19(20)26)22-18-7-6-16(24)9-13(18)3-4-14-10-17(25)12-21(28-2)23(14)22/h5-12,22,24-26H,3-4H2,1-2H3

Standard InChI Key:  LOCDKOPDFUVBHW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5277218

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Associated Targets(Human)

CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADR5000 cell line (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 378.42Molecular Weight (Monoisotopic): 378.1467AlogP: 4.10#Rotatable Bonds: 3
Polar Surface Area: 79.15Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.36CX Basic pKa: CX LogP: 4.82CX LogD: 4.82
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.64Np Likeness Score: 1.04

References

1. Geske L, Baier J, Boulos JC, Efferth T, Opatz T..  (2023)  Xylochemical Synthesis and Biological Evaluation of the Orchidaceous Natural Products Isoarundinin I, Bleochrin F, Blestanol K, and Pleionol.,  86  (1.0): [PMID:36538372] [10.1021/acs.jnatprod.2c00830]

Source