(5,9-Dimethyl-13-methylidene-12-oxo-4,11-dioxatricyclo[8.3.0.03,5]tridec-8-en-7-yl) acetate

Details

• Internal ID: 56f0a001-fde1-44f3-b83d-334b4a5181e6
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5,9-dimethyl-13-methylidene-12-oxo-4,11-dioxatricyclo[8.3.0.03,5]tridec-8-en-7-yl) acetate
• InChI: InChI=1S/C16H20O5/c1-8-5-11(19-10(3)17)7-16(4)13(21-16)6-12-9(2)15(18)20-14(8)12/h5,11-14H,2,6-7H2,1,3-4H3
• InChI Key: ANQMUIJXUXKAPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 5
• 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	+	0.9880	98.80%
Caco-2	+	0.7524	75.24%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5870	58.70%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.8396	83.96%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7877	78.77%
P-glycoprotein inhibitior	-	0.7941	79.41%
P-glycoprotein substrate	-	0.7298	72.98%
CYP3A4 substrate	+	0.6478	64.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8860	88.60%
CYP3A4 inhibition	-	0.6185	61.85%
CYP2C9 inhibition	-	0.8424	84.24%
CYP2C19 inhibition	-	0.8341	83.41%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	+	0.5120	51.20%
CYP2C8 inhibition	-	0.6552	65.52%
CYP inhibitory promiscuity	-	0.9191	91.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5513	55.13%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.7352	73.52%
Skin irritation	-	0.5815	58.15%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5628	56.28%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.6538	65.38%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6786	67.86%
Acute Oral Toxicity (c)	III	0.4332	43.32%
Estrogen receptor binding	+	0.6733	67.33%
Androgen receptor binding	+	0.5366	53.66%
Thyroid receptor binding	-	0.4921	49.21%
Glucocorticoid receptor binding	+	0.5675	56.75%
Aromatase binding	-	0.5611	56.11%
PPAR gamma	-	0.6209	62.09%
Honey bee toxicity	-	0.7395	73.95%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	96.70%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.06%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	90.42%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.98%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.99%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.76%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.24%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.64%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.33%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.46%	93.03%

Plants that contains it

• Arnica acaulis

Cross-Links

• PubChem: 163019784
• LOTUS: LTS0258586
• wikiData: Q104915355