8-Hydroxy-2,6-dimethyl-oct-2-en-saure

Details

• Internal ID: 8f1a0616-e6a0-4539-bd73-4c70752d41e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 8-hydroxy-2,6-dimethyloct-2-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)O)CCO
• SMILES (Isomeric): CC(CCC=C(C)C(=O)O)CCO
• InChI: InChI=1S/C10H18O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5,8,11H,3-4,6-7H2,1-2H3,(H,12,13)
• InChI Key: CDAJACJYYZHNJA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	+	0.9364	93.64%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6834	68.34%
OATP2B1 inhibitior	-	0.8416	84.16%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9000	90.00%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9078	90.78%
CYP3A4 substrate	-	0.6562	65.62%
CYP2C9 substrate	-	0.5528	55.28%
CYP2D6 substrate	-	0.9159	91.59%
CYP3A4 inhibition	-	0.8515	85.15%
CYP2C9 inhibition	-	0.9066	90.66%
CYP2C19 inhibition	-	0.9396	93.96%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.7503	75.03%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.9093	90.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7342	73.42%
Eye corrosion	-	0.6904	69.04%
Eye irritation	+	0.7957	79.57%
Skin irritation	-	0.6406	64.06%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7017	70.17%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5664	56.64%
skin sensitisation	-	0.5599	55.99%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6306	63.06%
Acute Oral Toxicity (c)	III	0.6552	65.52%
Estrogen receptor binding	-	0.9541	95.41%
Androgen receptor binding	-	0.8050	80.50%
Thyroid receptor binding	-	0.8119	81.19%
Glucocorticoid receptor binding	-	0.8058	80.58%
Aromatase binding	-	0.8219	82.19%
PPAR gamma	-	0.7604	76.04%
Honey bee toxicity	-	0.9617	96.17%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9338	93.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.49%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.07%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.44%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.20%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.84%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.54%	87.45%

Plants that contains it

• Cistanche salsa

Cross-Links

• PubChem: 53714841
• LOTUS: LTS0022255
• wikiData: Q104954053