SID26754777

Names and Identifiers

Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O

Standard InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

Standard InChI Key: VBQNSZQZRAGRIX-QNEBEIHSSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA1893588
5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid

Associated Targets(Human)

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Trpv4 Transient receptor potential cation channel subfamily V member 4 (46 Activities)

Discover Target: Trpv4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Biocomponents

Calculated Properties

Molecular Weight: 320.47	Molecular Weight (Monoisotopic): 320.2351	AlogP: 5.43	#Rotatable Bonds: 14
Polar Surface Area: 49.83	Molecular Species: ACID	HBA: 2	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.46	CX Basic pKa: ┄	CX LogP: 5.65	CX LogD: 2.81
Aromatic Rings: ┄	Heavy Atoms: 23	QED Weighted: 0.26	Np Likeness Score: 1.75

References

1. PubChem BioAssay data set,
2. Lawhorn BG, Brnardic EJ, Behm DJ.. (2020) Recent advances in TRPV4 agonists and antagonists., 30 (8): [PMID:32063431] [10.1016/j.bmcl.2020.127022]
3. Storaska, Andrew J AJ and 12 more authors. 2013-12 Reversible inhibitors of regulators of G-protein signaling identified in a high-throughput cell-based calcium signaling assay. [PMID:24041654]

Source

Source(2):