Epoxy-linalooloxide

Details

• Internal ID: ed0199f9-4f56-44e0-abf9-02823fb50094
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol
• SMILES (Canonical): CC1(C(O1)CCC(C)(C2CO2)O)C
• SMILES (Isomeric): CC1(C(O1)CCC(C)(C2CO2)O)C
• InChI: InChI=1S/C10H18O3/c1-9(2)7(13-9)4-5-10(3,11)8-6-12-8/h7-8,11H,4-6H2,1-3H3
• InChI Key: WNUGGHMAJKRDQE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Linalooldioxyd
• SCHEMBL11557362
• WNUGGHMAJKRDQE-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9568	95.68%
Caco-2	+	0.5662	56.62%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6946	69.46%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6791	67.91%
BSEP inhibitior	-	0.9002	90.02%
P-glycoprotein inhibitior	-	0.9593	95.93%
P-glycoprotein substrate	-	0.8558	85.58%
CYP3A4 substrate	-	0.5347	53.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7596	75.96%
CYP3A4 inhibition	-	0.8135	81.35%
CYP2C9 inhibition	-	0.6559	65.59%
CYP2C19 inhibition	-	0.7601	76.01%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.7891	78.91%
CYP2C8 inhibition	-	0.8967	89.67%
CYP inhibitory promiscuity	-	0.9570	95.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6426	64.26%
Eye corrosion	-	0.9375	93.75%
Eye irritation	-	0.6492	64.92%
Skin irritation	-	0.6820	68.20%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7663	76.63%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6513	65.13%
skin sensitisation	+	0.4907	49.07%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6436	64.36%
Acute Oral Toxicity (c)	III	0.4866	48.66%
Estrogen receptor binding	-	0.5448	54.48%
Androgen receptor binding	-	0.7527	75.27%
Thyroid receptor binding	-	0.6543	65.43%
Glucocorticoid receptor binding	-	0.6264	62.64%
Aromatase binding	-	0.8604	86.04%
PPAR gamma	-	0.7279	72.79%
Honey bee toxicity	-	0.8640	86.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.3902	39.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.87%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	85.70%	89.63%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.40%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	84.61%	83.82%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.71%	92.68%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.64%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.37%	85.14%
CHEMBL236	P41143	Delta opioid receptor	81.98%	99.35%
CHEMBL2996	Q05655	Protein kinase C delta	81.66%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	81.64%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.30%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.12%	97.28%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 537453
• NPASS: NPC150445