trans-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	8550db33-0ad4-4084-8767-3cd8b6b49f7c
Taxonomy	Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name	2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
SMILES (Canonical)	CC1(CCC(O1)C(C)(C)O)C=C
SMILES (Isomeric)	C[C@]1(CC[C@H](O1)C(C)(C)O)C=C
InChI	InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1
InChI Key	BRHDDEIRQPDPMG-WCBMZHEXSA-N
Popularity	53 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)	29.50 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.88
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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Linalool oxide A

Linalool oxide II

(E)-Linalool oxide A

trans-Linalool 3,6-oxide

E-Linalool oxide (furanoid)

Linalool A oxide

Linalool oxide 2

trans-Linalool oxide (furanoid)

(E)-Furanoid linalool oxide

trans-Furanoid linalool oxide

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	+	0.9774	97.74%
Caco-2	+	0.6239	62.39%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4508	45.08%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9836	98.36%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9520	95.20%
CYP3A4 substrate	+	0.5342	53.42%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7591	75.91%
CYP3A4 inhibition	-	0.8064	80.64%
CYP2C9 inhibition	-	0.7488	74.88%
CYP2C19 inhibition	-	0.6631	66.31%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	-	0.6396	63.96%
CYP2C8 inhibition	-	0.8004	80.04%
CYP inhibitory promiscuity	-	0.8088	80.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7428	74.28%
Carcinogenicity (trinary)	Non-required	0.5310	53.10%
Eye corrosion	-	0.8002	80.02%
Eye irritation	+	0.6511	65.11%
Skin irritation	+	0.5883	58.83%
Skin corrosion	-	0.7809	78.09%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5340	53.40%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	+	0.7370	73.70%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8102	81.02%
Estrogen receptor binding	-	0.7862	78.62%
Androgen receptor binding	-	0.8440	84.40%
Thyroid receptor binding	-	0.7398	73.98%
Glucocorticoid receptor binding	-	0.7588	75.88%
Aromatase binding	-	0.8700	87.00%
PPAR gamma	-	0.7710	77.10%
Honey bee toxicity	-	0.8106	81.06%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4264	42.64%

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	97.12%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.99%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	86.59%	95.38%
CHEMBL1977	P11473	Vitamin D receptor	84.61%	99.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.30%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.62%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.40%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.91%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.99%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.70%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.33%	91.03%
CHEMBL1871	P10275	Androgen Receptor	80.23%	96.43%

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.

Akebia quinata

Akebia trifoliata

Chrysanthemum indicum