1,3-O-diacetyl 5-[8'(Z)-pentadecenyl]resorcinol

ID: ALA480680

Chembl Id: CHEMBL480680

PubChem CID: 14213572

Max Phase: Preclinical

Molecular Formula: C25H38O4

Molecular Weight: 402.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1

Standard InChI:  InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-24(28-21(2)26)20-25(19-23)29-22(3)27/h9-10,18-20H,4-8,11-17H2,1-3H3/b10-9-

Standard InChI Key:  INXVEWVKDXNWCX-KTKRTIGZSA-N

Alternative Forms

Associated Targets(non-human)

PLCG1 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-1 (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 402.58Molecular Weight (Monoisotopic): 402.2770AlogP: 6.95#Rotatable Bonds: 15
Polar Surface Area: 52.60Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 7.56CX LogD: 7.56
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.14Np Likeness Score: 0.63

References

1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS..  (1998)  Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba.,  61  (7): [PMID:9677265] [10.1021/np970367q]

Source