4-Octen-3-ol, 2,2-dimethyl-

Details

• Internal ID: f8b6a9f2-da29-499e-adf6-2b091ed9f7eb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-2,2-dimethyloct-4-en-3-ol
• SMILES (Canonical): CCCC=CC(C(C)(C)C)O
• SMILES (Isomeric): CCC/C=C/C(C(C)(C)C)O
• InChI: InChI=1S/C10H20O/c1-5-6-7-8-9(11)10(2,3)4/h7-9,11H,5-6H2,1-4H3/b8-7+
• InChI Key: JDLUVPHVGCJDIH-BQYQJAHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O
• Molecular Weight: 156.26 g/mol
• Exact Mass: 156.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• JDLUVPHVGCJDIH-BQYQJAHWSA-N
• (E)-2,2-dimethyl-oct-4-en-3-ol
• (4E)-2,2-Dimethyl-4-octen-3-ol
• (4E)-2,2-Dimethyl-4-octen-3-ol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	+	0.9602	96.02%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.3916	39.16%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9009	90.09%
P-glycoprotein inhibitior	-	0.9646	96.46%
P-glycoprotein substrate	-	0.9493	94.93%
CYP3A4 substrate	-	0.7412	74.12%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.7372	73.72%
CYP3A4 inhibition	-	0.8583	85.83%
CYP2C9 inhibition	-	0.8137	81.37%
CYP2C19 inhibition	-	0.8129	81.29%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.7005	70.05%
CYP2C8 inhibition	-	0.9692	96.92%
CYP inhibitory promiscuity	-	0.6053	60.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5508	55.08%
Eye corrosion	+	0.8622	86.22%
Eye irritation	+	0.9370	93.70%
Skin irritation	+	0.8011	80.11%
Skin corrosion	-	0.7950	79.50%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4942	49.42%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5303	53.03%
skin sensitisation	+	0.8699	86.99%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.6185	61.85%
Nephrotoxicity	-	0.6830	68.30%
Acute Oral Toxicity (c)	III	0.8794	87.94%
Estrogen receptor binding	-	0.9304	93.04%
Androgen receptor binding	-	0.9276	92.76%
Thyroid receptor binding	-	0.7879	78.79%
Glucocorticoid receptor binding	-	0.7885	78.85%
Aromatase binding	-	0.9341	93.41%
PPAR gamma	-	0.8274	82.74%
Honey bee toxicity	-	0.9314	93.14%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4211	42.11%

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	97.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.66%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.96%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.07%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.89%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.73%	96.09%

Plants that contains it

• Rhodiola crenulata

Cross-Links

• PubChem: 5365109
• NPASS: NPC89587