(2R,3R,7R,11R)-3,7,11,15-tetramethylhexadecane-1,2,3-triol

Details

• Internal ID: 26720e27-9344-43ed-8280-038d2244972f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2R,3R,7R,11R)-3,7,11,15-tetramethylhexadecane-1,2,3-triol
• InChI: InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3/t17-,18-,19-,20-/m1/s1
• InChI Key: CGIHFIDULQUVJG-UAFMIMERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₂O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.31339520 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8907	89.07%
Caco-2	-	0.5797	57.97%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6427	64.27%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7791	77.91%
BSEP inhibitior	-	0.6634	66.34%
P-glycoprotein inhibitior	-	0.8731	87.31%
P-glycoprotein substrate	-	0.7281	72.81%
CYP3A4 substrate	-	0.5901	59.01%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.7358	73.58%
CYP2C19 inhibition	-	0.8487	84.87%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.7267	72.67%
CYP2C8 inhibition	-	0.9738	97.38%
CYP inhibitory promiscuity	-	0.9399	93.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7270	72.70%
Eye corrosion	-	0.9362	93.62%
Eye irritation	-	0.7056	70.56%
Skin irritation	-	0.5539	55.39%
Skin corrosion	-	0.9876	98.76%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5516	55.16%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7565	75.65%
Acute Oral Toxicity (c)	III	0.5510	55.10%
Estrogen receptor binding	-	0.4837	48.37%
Androgen receptor binding	-	0.7972	79.72%
Thyroid receptor binding	+	0.7195	71.95%
Glucocorticoid receptor binding	+	0.6421	64.21%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5355	53.55%
Honey bee toxicity	-	0.9671	96.71%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8555	85.55%
Fish aquatic toxicity	-	0.5337	53.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.19%	97.29%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.93%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	87.45%	93.31%
CHEMBL2885	P07451	Carbonic anhydrase III	87.09%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.50%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	85.44%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.82%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.09%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.71%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.13%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%

Plants that contains it

• Santalum album

Cross-Links

• PubChem: 73416437
• NPASS: NPC89714