(6R,10R)-2,6,10-trimethyltetradecane

Details

• Internal ID: 53c2c555-851a-4940-b165-be152ce52bd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6R,10R)-2,6,10-trimethyltetradecane
• SMILES (Canonical): CCCCC(C)CCCC(C)CCCC(C)C
• SMILES (Isomeric): CCCC[C@@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C17H36/c1-6-7-11-16(4)13-9-14-17(5)12-8-10-15(2)3/h15-17H,6-14H2,1-5H3/t16-,17-/m1/s1
• InChI Key: IMTCMWSWXFQQDL-IAGOWNOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₆
• Molecular Weight: 240.50 g/mol
• Exact Mass: 240.281701148 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 6.45
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8895	88.95%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4437	44.37%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9647	96.47%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7143	71.43%
P-glycoprotein inhibitior	-	0.9000	90.00%
P-glycoprotein substrate	-	0.8094	80.94%
CYP3A4 substrate	-	0.7130	71.30%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9872	98.72%
CYP2C9 inhibition	-	0.9221	92.21%
CYP2C19 inhibition	-	0.9470	94.70%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.6898	68.98%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.8241	82.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6183	61.83%
Eye corrosion	+	0.9891	98.91%
Eye irritation	+	0.9287	92.87%
Skin irritation	+	0.8188	81.88%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6201	62.01%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.9360	93.60%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	-	0.9674	96.74%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.5545	55.45%
Acute Oral Toxicity (c)	IV	0.4917	49.17%
Estrogen receptor binding	-	0.7031	70.31%
Androgen receptor binding	-	0.8365	83.65%
Thyroid receptor binding	+	0.5653	56.53%
Glucocorticoid receptor binding	-	0.7441	74.41%
Aromatase binding	-	0.5678	56.78%
PPAR gamma	-	0.8818	88.18%
Honey bee toxicity	-	0.9885	98.85%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9819	98.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907	P15144	Aminopeptidase N	96.85%	93.31%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.43%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.14%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.76%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	88.94%	89.63%
CHEMBL2885	P07451	Carbonic anhydrase III	88.26%	87.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.94%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.59%	85.94%
CHEMBL2996	Q05655	Protein kinase C delta	85.04%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	84.61%	90.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.30%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.21%	96.09%
CHEMBL268	P43235	Cathepsin K	81.48%	96.85%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.46%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 97046609
• NPASS: NPC52415