(15-Hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate

Details

• Internal ID: 7497d1f6-1d89-4e42-9bce-12c0fce54fea
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate
• InChI: InChI=1S/C25H40O7/c1-7-8-18(26)31-24(4)11-9-15-14(2)22(27)32-25(5)12-10-17(29-6)23(3,28)13-16-20(24)19(15)21(25)30-16/h14-17,19-21,28H,7-13H2,1-6H3
• InChI Key: IPJWOGNRRLDDDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₇
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27740361 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	-	0.5373	53.73%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6643	66.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8304	83.04%
OATP1B3 inhibitior	-	0.2283	22.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9326	93.26%
P-glycoprotein inhibitior	+	0.5996	59.96%
P-glycoprotein substrate	+	0.5206	52.06%
CYP3A4 substrate	+	0.6915	69.15%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.5346	53.46%
CYP2C9 inhibition	-	0.7209	72.09%
CYP2C19 inhibition	-	0.7245	72.45%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.7552	75.52%
CYP2C8 inhibition	+	0.5193	51.93%
CYP inhibitory promiscuity	-	0.9589	95.89%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6136	61.36%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9298	92.98%
Skin irritation	-	0.5721	57.21%
Skin corrosion	-	0.8866	88.66%
Ames mutagenesis	-	0.8124	81.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5535	55.35%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5436	54.36%
skin sensitisation	-	0.8981	89.81%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6735	67.35%
Acute Oral Toxicity (c)	II	0.4849	48.49%
Estrogen receptor binding	+	0.8388	83.88%
Androgen receptor binding	+	0.6755	67.55%
Thyroid receptor binding	+	0.6089	60.89%
Glucocorticoid receptor binding	+	0.8046	80.46%
Aromatase binding	+	0.6275	62.75%
PPAR gamma	+	0.6299	62.99%
Honey bee toxicity	-	0.8204	82.04%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6168	61.68%
Fish aquatic toxicity	+	0.9361	93.61%

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	98.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.09%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.46%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.88%	92.94%
CHEMBL220	P22303	Acetylcholinesterase	91.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.04%	97.09%
CHEMBL1871	P10275	Androgen Receptor	89.21%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.49%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.19%	89.05%
CHEMBL255	P29275	Adenosine A2b receptor	87.98%	98.59%
CHEMBL2581	P07339	Cathepsin D	87.74%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.51%	94.80%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.19%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	86.12%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.53%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.39%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.33%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.66%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.01%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.84%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.08%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.15%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.66%	94.33%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.48%	98.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837522
• LOTUS: LTS0201290
• wikiData: Q105117293