(2E,4S)-3,7-dimethylocta-2,6-diene-1,4-diol

Details

• Internal ID: 7e9706b9-db08-47e8-a3c3-442407c6125e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (2E,4S)-3,7-dimethylocta-2,6-diene-1,4-diol
• SMILES (Canonical): CC(=CCC(C(=CCO)C)O)C
• SMILES (Isomeric): CC(=CC[C@@H](/C(=C/CO)/C)O)C
• InChI: InChI=1S/C10H18O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,6,10-12H,5,7H2,1-3H3/b9-6+/t10-/m0/s1
• InChI Key: PTCYLOJKSMVJTR-ZKXNXJMVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.6454	64.54%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5370	53.70%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9437	94.37%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9397	93.97%
P-glycoprotein inhibitior	-	0.9820	98.20%
P-glycoprotein substrate	-	0.9583	95.83%
CYP3A4 substrate	-	0.6526	65.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7295	72.95%
CYP3A4 inhibition	-	0.8691	86.91%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.8136	81.36%
CYP2D6 inhibition	-	0.8893	88.93%
CYP1A2 inhibition	-	0.8564	85.64%
CYP2C8 inhibition	-	0.9831	98.31%
CYP inhibitory promiscuity	-	0.7376	73.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5817	58.17%
Carcinogenicity (trinary)	Non-required	0.7625	76.25%
Eye corrosion	-	0.6221	62.21%
Eye irritation	+	0.8938	89.38%
Skin irritation	+	0.5205	52.05%
Skin corrosion	-	0.7625	76.25%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5967	59.67%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.5824	58.24%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5099	50.99%
Acute Oral Toxicity (c)	III	0.8465	84.65%
Estrogen receptor binding	-	0.9383	93.83%
Androgen receptor binding	-	0.9274	92.74%
Thyroid receptor binding	-	0.8521	85.21%
Glucocorticoid receptor binding	-	0.8592	85.92%
Aromatase binding	-	0.9067	90.67%
PPAR gamma	-	0.8463	84.63%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.6329	63.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.94%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.90%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.10%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.05%	94.45%

Plants that contains it

• Rhodiola rosea

Cross-Links

• PubChem: 11062840
• LOTUS: LTS0251144
• wikiData: Q105214553