5-O-Linoleoyloxy-1,4-naphthoquinone

Names and Identifiers

Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O

Standard InChI: InChI=1S/C28H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(31)32-26-19-17-18-23-24(29)21-22-25(30)28(23)26/h6-7,9-10,17-19,21-22H,2-5,8,11-16,20H2,1H3/b7-6-,10-9-

Standard InChI Key: MNPCNJYRJHTXQM-HZJYTTRNSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA1917199
(5,8-dioxonaphthalen-1-yl) (9Z,12Z)-octadeca-9,12-dienoate

Associated Targets(Human)

POLL Tbio DNA polymerase lambda (184 Activities)

Discover Target: POLL

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

Associated Targets(non-human)

RAW264.7 (28094 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

Calculated Properties

Molecular Weight: 436.59	Molecular Weight (Monoisotopic): 436.2614	AlogP: 7.34	#Rotatable Bonds: 15
Polar Surface Area: 60.44	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 7.75	CX LogD: 7.75
Aromatic Rings: 1	Heavy Atoms: 32	QED Weighted: 0.12	Np Likeness Score: 0.97

References

1. Maruo S, Kuriyama I, Kuramochi K, Tsubaki K, Yoshida H, Mizushina Y.. (2011) Inhibitory effect of novel 5-O-acyl juglones on mammalian DNA polymerase activity, cancer cell growth and inflammatory response., 19 (19): [PMID:21903399] [10.1016/j.bmc.2011.08.023]

Source

Source(1):

Scientific Literature