Alliacolide

Details

• Internal ID: cc3d67ee-19ca-488c-9b34-bb79c61db100
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 5-hydroxy-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one
• InChI: InChI=1S/C15H22O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8-9,11,17H,5-7H2,1-4H3
• InChI Key: LLRILYDNXOIONB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 66389-08-0
• Alliacolide-1
• ALLIACOLIDE 1
• DTXSID60316139
• NSC299923
• NSC-299923
• 8H-Oxireno[1,4-b]furan-6(2H)-one, hexahydro-4a-hydroxy-2,5,9,9-tetramethyl-, [2R-(1aR*,2.alpha.,4a.beta.,5.alpha.,7aS*,9a.alpha.)]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.7075	70.75%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7427	74.27%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.8563	85.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9534	95.34%
P-glycoprotein inhibitior	-	0.9009	90.09%
P-glycoprotein substrate	-	0.8531	85.31%
CYP3A4 substrate	+	0.6077	60.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.6732	67.32%
CYP2C9 inhibition	-	0.8679	86.79%
CYP2C19 inhibition	-	0.8688	86.88%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.7748	77.48%
CYP2C8 inhibition	-	0.9261	92.61%
CYP inhibitory promiscuity	-	0.9893	98.93%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6026	60.26%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.7056	70.56%
Skin irritation	-	0.5548	55.48%
Skin corrosion	-	0.8595	85.95%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6018	60.18%
skin sensitisation	-	0.8189	81.89%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5325	53.25%
Acute Oral Toxicity (c)	III	0.4204	42.04%
Estrogen receptor binding	+	0.7928	79.28%
Androgen receptor binding	+	0.7079	70.79%
Thyroid receptor binding	+	0.6057	60.57%
Glucocorticoid receptor binding	-	0.5343	53.43%
Aromatase binding	-	0.5580	55.80%
PPAR gamma	-	0.6148	61.48%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9224	92.24%

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	94.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.41%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.58%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.20%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.93%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.23%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL1871	P10275	Androgen Receptor	84.55%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.51%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.51%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	82.70%	97.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.70%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 326994
• LOTUS: LTS0153428
• wikiData: Q82069764