Zaluzanin A

Details

• Internal ID: 8ea48149-19ce-4540-b4ea-f8779a5deee6
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 3,13-dihydroxy-2,6-dimethyl-10-methylidene-12-oxatetracyclo[7.3.1.01,5.06,8]tridecan-11-one
• InChI: InChI=1S/C15H20O4/c1-6-11-8-5-14(8,3)10-4-9(16)7(2)15(10,12(11)17)19-13(6)18/h7-12,16-17H,1,4-5H2,2-3H3
• InChI Key: LEHKEUSUFKGPBC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	-	0.5582	55.82%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5213	52.13%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9801	98.01%
P-glycoprotein inhibitior	-	0.9127	91.27%
P-glycoprotein substrate	-	0.8117	81.17%
CYP3A4 substrate	+	0.6214	62.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8304	83.04%
CYP3A4 inhibition	-	0.6314	63.14%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	-	0.8296	82.96%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.6937	69.37%
CYP2C8 inhibition	-	0.9095	90.95%
CYP inhibitory promiscuity	-	0.9289	92.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5708	57.08%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.7855	78.55%
Skin irritation	+	0.5290	52.90%
Skin corrosion	-	0.9121	91.21%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6213	62.13%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5462	54.62%
skin sensitisation	-	0.7540	75.40%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6446	64.46%
Acute Oral Toxicity (c)	I	0.5041	50.41%
Estrogen receptor binding	+	0.6981	69.81%
Androgen receptor binding	+	0.6428	64.28%
Thyroid receptor binding	+	0.5365	53.65%
Glucocorticoid receptor binding	-	0.4661	46.61%
Aromatase binding	-	0.6781	67.81%
PPAR gamma	-	0.6679	66.79%
Honey bee toxicity	-	0.7595	75.95%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.31%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.50%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.79%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.73%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.87%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.57%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	84.09%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.63%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.84%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	81.56%	98.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.49%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.38%	97.79%
CHEMBL1951	P21397	Monoamine oxidase A	81.36%	91.49%

Plants that contains it

• Zaluzania augusta

Cross-Links

• PubChem: 101281382
• LOTUS: LTS0195975
• wikiData: Q105150579