2,6-Dimethyl-octa-2,6-dien-1-ol

Details

• Internal ID: 245c0348-7e82-46af-90c3-d8be876227c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (2E,6E)-2,6-dimethylocta-2,6-dien-1-ol
• SMILES (Canonical): CC=C(C)CCC=C(C)CO
• SMILES (Isomeric): C/C=C(\C)/CC/C=C(\C)/CO
• InChI: InChI=1S/C10H18O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,5-6,8H2,1-3H3/b9-4+,10-7+
• InChI Key: YBMZLRMHVXVHJG-SXFWLWNESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• SCHEMBL1537137
• YBMZLRMHVXVHJG-SXFWLWNESA-N
• (2E,6E)-2,6-Dimethyl-2,6-octadien-1-ol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.9281	92.81%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6296	62.96%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8185	81.85%
P-glycoprotein inhibitior	-	0.9886	98.86%
P-glycoprotein substrate	-	0.9518	95.18%
CYP3A4 substrate	-	0.6622	66.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.8704	87.04%
CYP2C9 inhibition	-	0.9047	90.47%
CYP2C19 inhibition	-	0.8950	89.50%
CYP2D6 inhibition	-	0.9123	91.23%
CYP1A2 inhibition	-	0.8591	85.91%
CYP2C8 inhibition	-	0.9742	97.42%
CYP inhibitory promiscuity	-	0.7646	76.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	+	0.5541	55.41%
Eye irritation	+	0.8436	84.36%
Skin irritation	+	0.7475	74.75%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6401	64.01%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.8891	88.91%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9812	98.12%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6435	64.35%
Acute Oral Toxicity (c)	III	0.8790	87.90%
Estrogen receptor binding	-	0.9556	95.56%
Androgen receptor binding	-	0.8571	85.71%
Thyroid receptor binding	-	0.8653	86.53%
Glucocorticoid receptor binding	-	0.8301	83.01%
Aromatase binding	-	0.8309	83.09%
PPAR gamma	-	0.8324	83.24%
Honey bee toxicity	-	0.9279	92.79%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9332	93.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.48%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.68%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.98%	99.17%

Plants that contains it

• Nerium oleander

Cross-Links

• PubChem: 5363122
• NPASS: NPC245229