(3S,4E,6Z,8R)-3,7,11-trimethyldodeca-1,4,6,10-tetraene-3,8-diol

Details

• Internal ID: 692121c5-81d3-4982-830f-34362728b141
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,4E,6Z,8R)-3,7,11-trimethyldodeca-1,4,6,10-tetraene-3,8-diol
• InChI: InChI=1S/C15H24O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6-9,11,14,16-17H,1,10H2,2-5H3/b11-7+,13-8-/t14-,15+/m1/s1
• InChI Key: PPMNAEJKJPXLIR-UPMCUGGQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.7751	77.51%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4759	47.59%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5853	58.53%
P-glycoprotein inhibitior	-	0.9530	95.30%
P-glycoprotein substrate	-	0.9050	90.50%
CYP3A4 substrate	-	0.5283	52.83%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7682	76.82%
CYP3A4 inhibition	-	0.7929	79.29%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	-	0.6773	67.73%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.8789	87.89%
CYP2C8 inhibition	-	0.8901	89.01%
CYP inhibitory promiscuity	-	0.7248	72.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5783	57.83%
Carcinogenicity (trinary)	Non-required	0.6807	68.07%
Eye corrosion	-	0.6396	63.96%
Eye irritation	-	0.5827	58.27%
Skin irritation	+	0.7901	79.01%
Skin corrosion	-	0.6764	67.64%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4478	44.78%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6272	62.72%
skin sensitisation	+	0.9123	91.23%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8196	81.96%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8713	87.13%
Estrogen receptor binding	-	0.7275	72.75%
Androgen receptor binding	-	0.9002	90.02%
Thyroid receptor binding	-	0.6058	60.58%
Glucocorticoid receptor binding	-	0.6393	63.93%
Aromatase binding	-	0.6723	67.23%
PPAR gamma	-	0.5146	51.46%
Honey bee toxicity	-	0.7765	77.65%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.4412	44.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.57%	85.14%
CHEMBL1977	P11473	Vitamin D receptor	86.51%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.78%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.41%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	81.73%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.74%	97.29%

Plants that contains it

• Brickellia argyrolepis

Cross-Links

• PubChem: 163105549
• LOTUS: LTS0099715
• wikiData: Q105212960