(E,4R)-3,7-dimethyloct-2-ene-1,4,7-triol

Details

• Internal ID: 69e3b1f0-d4c3-4513-b6f0-0dd5c2163118
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,4R)-3,7-dimethyloct-2-ene-1,4,7-triol
• SMILES (Canonical): CC(=CCO)C(CCC(C)(C)O)O
• SMILES (Isomeric): C/C(=C\CO)/[C@@H](CCC(C)(C)O)O
• InChI: InChI=1S/C10H20O3/c1-8(5-7-11)9(12)4-6-10(2,3)13/h5,9,11-13H,4,6-7H2,1-3H3/b8-5+/t9-/m1/s1
• InChI Key: HUGUOUHNCAOWKL-WHXYTISESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₃
• Molecular Weight: 188.26 g/mol
• Exact Mass: 188.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.7268	72.68%
Blood Brain Barrier	+	0.7635	76.35%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5263	52.63%
OATP2B1 inhibitior	-	0.8426	84.26%
OATP1B1 inhibitior	+	0.9387	93.87%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9403	94.03%
P-glycoprotein inhibitior	-	0.9745	97.45%
P-glycoprotein substrate	-	0.9069	90.69%
CYP3A4 substrate	-	0.6070	60.70%
CYP2C9 substrate	-	0.8160	81.60%
CYP2D6 substrate	-	0.7629	76.29%
CYP3A4 inhibition	-	0.7562	75.62%
CYP2C9 inhibition	-	0.8367	83.67%
CYP2C19 inhibition	-	0.8703	87.03%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.8483	84.83%
CYP2C8 inhibition	-	0.9725	97.25%
CYP inhibitory promiscuity	-	0.7755	77.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6762	67.62%
Eye corrosion	-	0.9062	90.62%
Eye irritation	+	0.8491	84.91%
Skin irritation	-	0.5701	57.01%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5564	55.64%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.6605	66.05%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4504	45.04%
Acute Oral Toxicity (c)	III	0.5884	58.84%
Estrogen receptor binding	-	0.9226	92.26%
Androgen receptor binding	-	0.9285	92.85%
Thyroid receptor binding	-	0.6961	69.61%
Glucocorticoid receptor binding	-	0.7754	77.54%
Aromatase binding	-	0.8869	88.69%
PPAR gamma	-	0.8532	85.32%
Honey bee toxicity	-	0.8755	87.55%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.3661	36.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.98%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.48%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	83.15%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.57%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.28%	93.56%

Plants that contains it

• Rhodiola rosea

Cross-Links

• PubChem: 10607657
• LOTUS: LTS0017409
• wikiData: Q104400117