(3R,5Z)-2,6-dimethylocta-5,7-diene-2,3-diol

Details

• Internal ID: 68f04e23-8124-4d0a-86dd-789a162705bc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R,5Z)-2,6-dimethylocta-5,7-diene-2,3-diol
• SMILES (Canonical): CC(=CCC(C(C)(C)O)O)C=C
• SMILES (Isomeric): C/C(=C/C[C@H](C(C)(C)O)O)/C=C
• InChI: InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6-/t9-/m1/s1
• InChI Key: BTHAWHOTHGQIKC-JGAIRUGNSA-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: 1.90
• 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	+	0.9845	98.45%
Caco-2	+	0.6337	63.37%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5182	51.82%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8623	86.23%
P-glycoprotein inhibitior	-	0.9815	98.15%
P-glycoprotein substrate	-	0.9383	93.83%
CYP3A4 substrate	-	0.6199	61.99%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7724	77.24%
CYP3A4 inhibition	-	0.8204	82.04%
CYP2C9 inhibition	-	0.7660	76.60%
CYP2C19 inhibition	-	0.7265	72.65%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.8688	86.88%
CYP2C8 inhibition	-	0.9525	95.25%
CYP inhibitory promiscuity	-	0.8208	82.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	-	0.8083	80.83%
Eye irritation	+	0.7070	70.70%
Skin irritation	+	0.6764	67.64%
Skin corrosion	-	0.7153	71.53%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6764	67.64%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.8385	83.85%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.7571	75.71%
Nephrotoxicity	-	0.5772	57.72%
Acute Oral Toxicity (c)	III	0.7818	78.18%
Estrogen receptor binding	-	0.8625	86.25%
Androgen receptor binding	-	0.8869	88.69%
Thyroid receptor binding	-	0.8213	82.13%
Glucocorticoid receptor binding	-	0.6942	69.42%
Aromatase binding	-	0.9274	92.74%
PPAR gamma	-	0.6039	60.39%
Honey bee toxicity	-	0.8162	81.62%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.4075	40.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.20%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.76%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.12%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.99%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	81.00%	87.45%

Plants that contains it

• Aster heliopsis

Cross-Links

• PubChem: 10702298
• LOTUS: LTS0260352
• wikiData: Q105101546