(2E,6E,10S)-2,10-dimethyldodeca-2,6,11-triene-1,10-diol

Details

• Internal ID: 1a4278e7-0aa8-4246-a5a8-d82aed883f77
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2E,6E,10S)-2,10-dimethyldodeca-2,6,11-triene-1,10-diol
• InChI: InChI=1S/C14H24O2/c1-4-14(3,16)11-9-7-5-6-8-10-13(2)12-15/h4-5,7,10,15-16H,1,6,8-9,11-12H2,2-3H3/b7-5+,13-10+/t14-/m1/s1
• InChI Key: UZYQOQVQVNHEEQ-LEHJWURJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.7872	78.72%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5029	50.29%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7108	71.08%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.9018	90.18%
CYP3A4 substrate	-	0.5147	51.47%
CYP2C9 substrate	-	0.8104	81.04%
CYP2D6 substrate	-	0.7819	78.19%
CYP3A4 inhibition	-	0.7465	74.65%
CYP2C9 inhibition	-	0.8368	83.68%
CYP2C19 inhibition	-	0.8563	85.63%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.7131	71.31%
CYP2C8 inhibition	-	0.8824	88.24%
CYP inhibitory promiscuity	-	0.8177	81.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6943	69.43%
Eye corrosion	-	0.8583	85.83%
Eye irritation	+	0.5934	59.34%
Skin irritation	-	0.7190	71.90%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6049	60.49%
skin sensitisation	+	0.7048	70.48%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4826	48.26%
Acute Oral Toxicity (c)	III	0.7743	77.43%
Estrogen receptor binding	-	0.7643	76.43%
Androgen receptor binding	-	0.8444	84.44%
Thyroid receptor binding	-	0.5910	59.10%
Glucocorticoid receptor binding	+	0.6709	67.09%
Aromatase binding	-	0.6919	69.19%
PPAR gamma	+	0.7938	79.38%
Honey bee toxicity	-	0.7877	78.77%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8393	83.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.22%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	85.70%	99.43%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.35%	90.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.33%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.73%	99.17%

Plants that contains it

• Ursinia alpina

Cross-Links

• PubChem: 162900738
• LOTUS: LTS0077000
• wikiData: Q105282541