3-[7-(1,3-Benzodioxol-5-yl)-5-methoxy-8-oxatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]propyl 2-methylbutanoate

Details

• Internal ID: fb44e961-286e-4277-bfc9-85e7e0b4a9ab
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 3-[7-(1,3-benzodioxol-5-yl)-5-methoxy-8-oxatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]propyl 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)C3(C2O3)C4=CC5=C(C=C4)OCO5
• SMILES (Isomeric): CCC(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)C3(C2O3)C4=CC5=C(C=C4)OCO5
• InChI: InChI=1S/C24H26O6/c1-4-14(2)23(25)27-9-5-6-15-10-17-21(20(11-15)26-3)24(22(17)30-24)16-7-8-18-19(12-16)29-13-28-18/h7-8,10-12,14,22H,4-6,9,13H2,1-3H3
• InChI Key: ZCBJMXAFTFFAMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₆
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.17293854 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.6585	65.85%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7280	72.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8508	85.08%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9424	94.24%
P-glycoprotein inhibitior	+	0.8211	82.11%
P-glycoprotein substrate	+	0.5780	57.80%
CYP3A4 substrate	+	0.6709	67.09%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8198	81.98%
CYP3A4 inhibition	+	0.8167	81.67%
CYP2C9 inhibition	+	0.5423	54.23%
CYP2C19 inhibition	+	0.6503	65.03%
CYP2D6 inhibition	-	0.8421	84.21%
CYP1A2 inhibition	-	0.7892	78.92%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6673	66.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4353	43.53%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9312	93.12%
Skin irritation	-	0.8265	82.65%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8273	82.73%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7955	79.55%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8620	86.20%
Acute Oral Toxicity (c)	III	0.5282	52.82%
Estrogen receptor binding	+	0.6977	69.77%
Androgen receptor binding	+	0.7815	78.15%
Thyroid receptor binding	+	0.6908	69.08%
Glucocorticoid receptor binding	+	0.8287	82.87%
Aromatase binding	+	0.6200	62.00%
PPAR gamma	-	0.4889	48.89%
Honey bee toxicity	-	0.8320	83.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9678	96.78%

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	99.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.16%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.92%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.61%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.49%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.23%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.17%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.82%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.64%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.08%	97.09%
CHEMBL2535	P11166	Glucose transporter	87.00%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.98%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.60%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.88%	85.31%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.62%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.36%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.75%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.25%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.82%	89.62%

Plants that contains it

• Styrax officinalis

Cross-Links

• PubChem: 101260691
• LOTUS: LTS0193105
• wikiData: Q105370947