[(2E,6E,8R,10E)-8,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

Details

• Internal ID: f7e5eb96-788c-4964-8cd9-52489f403e79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2E,6E,8R,10E)-8,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
• InChI: InChI=1S/C17H28O4/c1-13(10-11-21-16(4)19)6-5-7-15(3)17(20)9-8-14(2)12-18/h7-8,10,17-18,20H,5-6,9,11-12H2,1-4H3/b13-10+,14-8+,15-7+/t17-/m1/s1
• InChI Key: SWPAEWHRBNFTCX-CYFAXRFGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9163	91.63%
Caco-2	+	0.6462	64.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7798	77.98%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7464	74.64%
P-glycoprotein inhibitior	-	0.8296	82.96%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	+	0.5267	52.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.7494	74.94%
CYP2C9 inhibition	-	0.9036	90.36%
CYP2C19 inhibition	-	0.8871	88.71%
CYP2D6 inhibition	-	0.8886	88.86%
CYP1A2 inhibition	-	0.8142	81.42%
CYP2C8 inhibition	-	0.8865	88.65%
CYP inhibitory promiscuity	-	0.8582	85.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.7521	75.21%
Eye corrosion	-	0.9276	92.76%
Eye irritation	-	0.7402	74.02%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9899	98.99%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4249	42.49%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7269	72.69%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6019	60.19%
Acute Oral Toxicity (c)	III	0.5909	59.09%
Estrogen receptor binding	-	0.5628	56.28%
Androgen receptor binding	-	0.7955	79.55%
Thyroid receptor binding	-	0.5595	55.95%
Glucocorticoid receptor binding	-	0.5494	54.94%
Aromatase binding	+	0.7027	70.27%
PPAR gamma	+	0.5557	55.57%
Honey bee toxicity	-	0.8546	85.46%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8791	87.91%

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	95.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.17%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.92%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.38%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.29%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.49%	89.50%

Plants that contains it

• Ursinia anthemoides

Cross-Links

• PubChem: 163001078
• LOTUS: LTS0086240
• wikiData: Q105262783