4-Methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

Details

• Internal ID: 72917851-1853-423e-a5d4-2c3a23793fe0
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
• InChI: InChI=1S/C19H26O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,14-17H,1-2,6-12H2,3H3
• InChI Key: DQTYNKVIRJYJRR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.5499	54.99%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7335	73.35%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5874	58.74%
P-glycoprotein inhibitior	-	0.7949	79.49%
P-glycoprotein substrate	-	0.6651	66.51%
CYP3A4 substrate	+	0.6325	63.25%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8504	85.04%
CYP3A4 inhibition	-	0.8577	85.77%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.7605	76.05%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	+	0.5582	55.82%
CYP2C8 inhibition	-	0.6230	62.30%
CYP inhibitory promiscuity	-	0.9005	90.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9174	91.74%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4615	46.15%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5649	56.49%
skin sensitisation	+	0.4826	48.26%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4645	46.45%
Acute Oral Toxicity (c)	III	0.6320	63.20%
Estrogen receptor binding	+	0.8577	85.77%
Androgen receptor binding	+	0.7753	77.53%
Thyroid receptor binding	+	0.5928	59.28%
Glucocorticoid receptor binding	+	0.8332	83.32%
Aromatase binding	-	0.4895	48.95%
PPAR gamma	+	0.6556	65.56%
Honey bee toxicity	-	0.7709	77.09%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.91%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.71%	89.00%
CHEMBL1871	P10275	Androgen Receptor	85.25%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.41%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.26%	90.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.79%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	81.16%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85169043
• LOTUS: LTS0044344
• wikiData: Q104987150