Epoxyniaviolide

Details

• Internal ID: 7752f9eb-c41d-45cc-8242-958edf57882f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,5E,9E,13R)-1,6,10-trimethyl-3,14-dioxabicyclo[11.1.0]tetradeca-5,9-dien-4-one
• InChI: InChI=1S/C15H22O3/c1-11-5-4-6-12(2)9-14(16)17-10-15(3)13(18-15)8-7-11/h5,9,13H,4,6-8,10H2,1-3H3/b11-5+,12-9+/t13-,15-/m1/s1
• InChI Key: VGUQENRWYHPLGV-VZIZWGTBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.8320	83.20%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6397	63.97%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.5769	57.69%
P-glycoprotein inhibitior	-	0.8957	89.57%
P-glycoprotein substrate	-	0.8262	82.62%
CYP3A4 substrate	+	0.5383	53.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9390	93.90%
CYP2C9 inhibition	-	0.8292	82.92%
CYP2C19 inhibition	-	0.8331	83.31%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	+	0.6153	61.53%
CYP2C8 inhibition	-	0.8569	85.69%
CYP inhibitory promiscuity	-	0.9603	96.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5437	54.37%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.8813	88.13%
Skin irritation	-	0.6349	63.49%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5340	53.40%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6176	61.76%
skin sensitisation	-	0.6287	62.87%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7710	77.10%
Acute Oral Toxicity (c)	III	0.4777	47.77%
Estrogen receptor binding	+	0.5641	56.41%
Androgen receptor binding	+	0.5942	59.42%
Thyroid receptor binding	-	0.6357	63.57%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	-	0.7344	73.44%
PPAR gamma	-	0.4923	49.23%
Honey bee toxicity	-	0.8883	88.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9002	90.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.78%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.48%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.08%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.33%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.95%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.38%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.44%	96.43%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.22%	94.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.47%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162993985
• LOTUS: LTS0223179
• wikiData: Q105286082