(2-Penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate

Details

• Internal ID: 74e15897-7ebe-4117-b3d2-0df9ecf9cca9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate
• SMILES (Canonical): CC#CC#COC1=CC2(CCC(CO2)OC(=O)CC(C)C)C3C1O3
• SMILES (Isomeric): CC#CC#COC1=CC2(CCC(CO2)OC(=O)CC(C)C)C3C1O3
• InChI: InChI=1S/C19H22O5/c1-4-5-6-9-21-15-11-19(18-17(15)24-18)8-7-14(12-22-19)23-16(20)10-13(2)3/h11,13-14,17-18H,7-8,10,12H2,1-3H3
• InChI Key: RYAXKMRZPSXCFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 57.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9508	95.08%
Caco-2	-	0.5392	53.92%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8002	80.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8872	88.72%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5820	58.20%
P-glycoprotein inhibitior	-	0.6825	68.25%
P-glycoprotein substrate	-	0.6254	62.54%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.9195	91.95%
CYP2C9 inhibition	-	0.8288	82.88%
CYP2C19 inhibition	-	0.8320	83.20%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	-	0.8221	82.21%
CYP2C8 inhibition	-	0.6883	68.83%
CYP inhibitory promiscuity	-	0.7216	72.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6052	60.52%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.9649	96.49%
Skin irritation	-	0.7646	76.46%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4719	47.19%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	-	0.6918	69.18%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6951	69.51%
Acute Oral Toxicity (c)	III	0.5311	53.11%
Estrogen receptor binding	+	0.7545	75.45%
Androgen receptor binding	+	0.6385	63.85%
Thyroid receptor binding	+	0.6882	68.82%
Glucocorticoid receptor binding	+	0.6750	67.50%
Aromatase binding	+	0.6877	68.77%
PPAR gamma	-	0.5383	53.83%
Honey bee toxicity	-	0.8791	87.91%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9535	95.35%

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	98.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.47%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.74%	97.09%
CHEMBL5028	O14672	ADAM10	86.16%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.75%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.00%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	84.71%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.83%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.03%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.52%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.42%	92.62%

Plants that contains it

• Aloe vera
• Artemisia lactiflora
• Digitalis purpurea
• Typha latifolia

Cross-Links

• PubChem: 5318915
• NPASS: NPC30912