Linalool, oxide

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	664ddd79-c4fe-4aeb-90a7-e37263597798
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name	6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol
SMILES (Canonical)	CC(=CCCC(C)(C1CO1)O)C
SMILES (Isomeric)	CC(=CCCC(C)(C1CO1)O)C
InChI	InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3
InChI Key	BXOURKNXQXLKRK-UHFFFAOYSA-N
Popularity	365 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈O₂
Molecular Weight	170.25 g/mol
Exact Mass	170.130679813 g/mol
Topological Polar Surface Area (TPSA)	32.80 Å²
XlogP	1.80
Atomic LogP (AlogP)	1.88
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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1365-19-1

6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

Linalool, epoxydihydro-

UNII-4UJJ55KMCS

Linalool oxide (5-ring)

FEMA No. 3746

EINECS 215-723-9

4UJJ55KMCS

SCHEMBL891431

DTXSID00859631

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.7210	72.10%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5312	53.12%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8233	82.33%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.9321	93.21%
CYP3A4 substrate	-	0.5830	58.30%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	-	0.8919	89.19%
CYP2C9 inhibition	-	0.5930	59.30%
CYP2C19 inhibition	-	0.5810	58.10%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.6530	65.30%
CYP2C8 inhibition	-	0.9664	96.64%
CYP inhibitory promiscuity	-	0.8672	86.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.6063	60.63%
Eye corrosion	-	0.9270	92.70%
Eye irritation	+	0.9304	93.04%
Skin irritation	-	0.5859	58.59%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7645	76.45%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.6386	63.86%
skin sensitisation	+	0.5968	59.68%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6069	60.69%
Acute Oral Toxicity (c)	III	0.6333	63.33%
Estrogen receptor binding	-	0.8602	86.02%
Androgen receptor binding	-	0.8691	86.91%
Thyroid receptor binding	-	0.7929	79.29%
Glucocorticoid receptor binding	-	0.7192	71.92%
Aromatase binding	-	0.9263	92.63%
PPAR gamma	-	0.6925	69.25%
Honey bee toxicity	-	0.8180	81.80%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7001	70.01%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.42%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.51%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.27%	98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aspalathus linearis

Camellia sinensis

Chrysanthemum indicum

Citrus × aurantium

Citrus trifoliata

Cleistopholis patens

Croton lachnostachyus