3,7,11,15-Tetramethylhexadec-2-ene-1,2-diol

Details

• Internal ID: e52f89f8-7c50-42d1-a1d7-ef5c771e7b99
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3,7,11,15-tetramethylhexadec-2-ene-1,2-diol
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=C(CO)O)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(=C(CO)O)C
• InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,21-22H,6-15H2,1-5H3
• InChI Key: LQNIWSCIHSUTNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O₂
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.25
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.7034	70.34%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5567	55.67%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9445	94.45%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6955	69.55%
P-glycoprotein inhibitior	-	0.8653	86.53%
P-glycoprotein substrate	-	0.8033	80.33%
CYP3A4 substrate	-	0.6122	61.22%
CYP2C9 substrate	-	0.6262	62.62%
CYP2D6 substrate	-	0.8023	80.23%
CYP3A4 inhibition	-	0.8111	81.11%
CYP2C9 inhibition	-	0.8451	84.51%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.8919	89.19%
CYP1A2 inhibition	-	0.7419	74.19%
CYP2C8 inhibition	-	0.9733	97.33%
CYP inhibitory promiscuity	-	0.8706	87.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.7387	73.87%
Eye corrosion	-	0.8748	87.48%
Eye irritation	+	0.6993	69.93%
Skin irritation	-	0.6183	61.83%
Skin corrosion	-	0.9788	97.88%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4622	46.22%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	+	0.6773	67.73%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.8830	88.30%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7022	70.22%
Acute Oral Toxicity (c)	III	0.5225	52.25%
Estrogen receptor binding	-	0.5646	56.46%
Androgen receptor binding	-	0.6566	65.66%
Thyroid receptor binding	+	0.7651	76.51%
Glucocorticoid receptor binding	+	0.5679	56.79%
Aromatase binding	-	0.4922	49.22%
PPAR gamma	+	0.5722	57.22%
Honey bee toxicity	-	0.9548	95.48%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.7284	72.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.35%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.51%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	85.70%	87.45%
CHEMBL260	Q16539	MAP kinase p38 alpha	84.74%	97.78%
CHEMBL1907	P15144	Aminopeptidase N	83.55%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.31%	99.17%

Plants that contains it

• Tridax procumbens

Cross-Links

• PubChem: 162880662
• LOTUS: LTS0003295
• wikiData: Q105155621