3,7,11-Trimethyldodeca-1,6,10-triene-3,5-diol

Details

• Internal ID: 580da9e9-e992-4740-98e6-e1ef37b52547
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,7,11-trimethyldodeca-1,6,10-triene-3,5-diol
• InChI: InChI=1S/C15H26O2/c1-6-15(5,17)11-14(16)10-13(4)9-7-8-12(2)3/h6,8,10,14,16-17H,1,7,9,11H2,2-5H3
• InChI Key: HOXSQOXCKUSHHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	+	0.8640	86.40%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4831	48.31%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9221	92.21%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4727	47.27%
P-glycoprotein inhibitior	-	0.9517	95.17%
P-glycoprotein substrate	-	0.9194	91.94%
CYP3A4 substrate	-	0.5155	51.55%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7336	73.36%
CYP3A4 inhibition	-	0.8374	83.74%
CYP2C9 inhibition	-	0.7763	77.63%
CYP2C19 inhibition	-	0.6902	69.02%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	-	0.7100	71.00%
CYP2C8 inhibition	-	0.8950	89.50%
CYP inhibitory promiscuity	-	0.7026	70.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6727	67.27%
Eye corrosion	-	0.8744	87.44%
Eye irritation	+	0.8042	80.42%
Skin irritation	+	0.6773	67.73%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5846	58.46%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5137	51.37%
skin sensitisation	+	0.7007	70.07%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5863	58.63%
Acute Oral Toxicity (c)	III	0.7891	78.91%
Estrogen receptor binding	-	0.8264	82.64%
Androgen receptor binding	-	0.7426	74.26%
Thyroid receptor binding	-	0.7227	72.27%
Glucocorticoid receptor binding	-	0.6608	66.08%
Aromatase binding	-	0.7571	75.71%
PPAR gamma	+	0.5852	58.52%
Honey bee toxicity	-	0.7047	70.47%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7655	76.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.12%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.27%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.47%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.31%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.31%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.67%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.94%	97.21%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.93%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.10%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.77%	97.29%

Plants that contains it

• Artemisia alba

Cross-Links

• PubChem: 86013372
• LOTUS: LTS0039341
• wikiData: Q105031581