(4,15,15-Trimethyl-8-methylidene-2,16-dioxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl) acetate

Details

• Internal ID: 2725eadf-f7f3-47b9-bba2-6baf7eefe0f0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: (4,15,15-trimethyl-8-methylidene-2,16-dioxo-6-tricyclo[9.3.1.13,14]hexadeca-1(14),4-dienyl) acetate
• InChI: InChI=1S/C22H28O4/c1-12-6-7-15-8-9-17-19(22(15,4)5)21(25)18(20(17)24)13(2)11-16(10-12)26-14(3)23/h11,15-16,18H,1,6-10H2,2-5H3
• InChI Key: VJHLWHCWWJFDGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₄
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.19875937 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.6453	64.53%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7874	78.74%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	-	0.2374	23.74%
MATE1 inhibitior	+	0.7400	74.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6483	64.83%
P-glycoprotein inhibitior	-	0.6157	61.57%
P-glycoprotein substrate	-	0.6989	69.89%
CYP3A4 substrate	+	0.6519	65.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8976	89.76%
CYP3A4 inhibition	-	0.8498	84.98%
CYP2C9 inhibition	-	0.7522	75.22%
CYP2C19 inhibition	-	0.7892	78.92%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.7667	76.67%
CYP2C8 inhibition	-	0.7496	74.96%
CYP inhibitory promiscuity	-	0.9334	93.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9125	91.25%
Carcinogenicity (trinary)	Non-required	0.6114	61.14%
Eye corrosion	-	0.9559	95.59%
Eye irritation	-	0.7919	79.19%
Skin irritation	+	0.5122	51.22%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6582	65.82%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5415	54.15%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5545	55.45%
Acute Oral Toxicity (c)	III	0.6500	65.00%
Estrogen receptor binding	+	0.6718	67.18%
Androgen receptor binding	-	0.5483	54.83%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	+	0.6517	65.17%
Aromatase binding	-	0.5667	56.67%
PPAR gamma	+	0.5651	56.51%
Honey bee toxicity	-	0.8368	83.68%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9957	99.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.96%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.73%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.94%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.64%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL1871	P10275	Androgen Receptor	82.32%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL5028	O14672	ADAM10	80.88%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73236895
• LOTUS: LTS0160802
• wikiData: Q105287259