2,6-Dimethylocta-3,6-diene-1,2,8-triol

Details

• Internal ID: 3277bdd9-279a-4d91-beb5-c3a3df0c2439
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2,6-dimethylocta-3,6-diene-1,2,8-triol
• SMILES (Canonical): CC(=CCO)CC=CC(C)(CO)O
• SMILES (Isomeric): CC(=CCO)CC=CC(C)(CO)O
• InChI: InChI=1S/C10H18O3/c1-9(5-7-11)4-3-6-10(2,13)8-12/h3,5-6,11-13H,4,7-8H2,1-2H3
• InChI Key: IRUIGQKPFNFHOD-UHFFFAOYSA-N
• Popularity: 0 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): 60.70 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9236	92.36%
Caco-2	+	0.8632	86.32%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5635	56.35%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7680	76.80%
P-glycoprotein inhibitior	-	0.9825	98.25%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.5860	58.60%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.7933	79.33%
CYP3A4 inhibition	-	0.8415	84.15%
CYP2C9 inhibition	-	0.8394	83.94%
CYP2C19 inhibition	-	0.8180	81.80%
CYP2D6 inhibition	-	0.8946	89.46%
CYP1A2 inhibition	-	0.8230	82.30%
CYP2C8 inhibition	-	0.9215	92.15%
CYP inhibitory promiscuity	-	0.9024	90.24%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7317	73.17%
Carcinogenicity (trinary)	Non-required	0.7101	71.01%
Eye corrosion	-	0.9172	91.72%
Eye irritation	-	0.5622	56.22%
Skin irritation	-	0.7215	72.15%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7184	71.84%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.5641	56.41%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5056	50.56%
Acute Oral Toxicity (c)	III	0.6196	61.96%
Estrogen receptor binding	-	0.9004	90.04%
Androgen receptor binding	-	0.9263	92.63%
Thyroid receptor binding	-	0.7863	78.63%
Glucocorticoid receptor binding	-	0.6639	66.39%
Aromatase binding	-	0.8729	87.29%
PPAR gamma	-	0.8405	84.05%
Honey bee toxicity	-	0.9445	94.45%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7163	71.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	86.65%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.82%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	81.45%	99.43%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.25%	86.67%

Plants that contains it

• Chiliadenus montanus

Cross-Links

• PubChem: 129684633
• LOTUS: LTS0096275
• wikiData: Q105119186