Pristane

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2ac3b23d-52d1-4b9f-b78a-729c01945486
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name	2,6,10,14-tetramethylpentadecane
SMILES (Canonical)	CC(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES (Isomeric)	CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI	InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3
InChI Key	XOJVVFBFDXDTEG-UHFFFAOYSA-N
Popularity	3,119 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₄₀
Molecular Weight	268.50 g/mol
Exact Mass	268.313001276 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	9.30
Atomic LogP (AlogP)	7.08
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	12

Synonyms

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1921-70-6

2,6,10,14-Tetramethylpentadecane

Norphytane

Norphytan

Pristan

Pentadecane, 2,6,10,14-tetramethyl-

tetramethylpentadecane

meso-Pristane

EINECS 217-650-8

2,6,10,14-tetramethyl-pentadecane

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.7785	77.85%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4160	41.60%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9786	97.86%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7523	75.23%
P-glycoprotein inhibitior	-	0.9052	90.52%
P-glycoprotein substrate	-	0.8833	88.33%
CYP3A4 substrate	-	0.7324	73.24%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9879	98.79%
CYP2C9 inhibition	-	0.9393	93.93%
CYP2C19 inhibition	-	0.9537	95.37%
CYP2D6 inhibition	-	0.9595	95.95%
CYP1A2 inhibition	-	0.7915	79.15%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.8953	89.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	+	0.9879	98.79%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.8683	86.83%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6630	66.30%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	+	0.9397	93.97%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	-	0.9689	96.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6228	62.28%
Acute Oral Toxicity (c)	III	0.6311	63.11%
Estrogen receptor binding	-	0.6657	66.57%
Androgen receptor binding	-	0.8942	89.42%
Thyroid receptor binding	+	0.5732	57.32%
Glucocorticoid receptor binding	-	0.6792	67.92%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7738	77.38%
Honey bee toxicity	-	0.9730	97.30%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9700	97.00%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907	P15144	Aminopeptidase N	89.92%	93.31%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	84.49%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.76%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.14%	93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Astilbe rubra

Combretum indicum

Cynomorium coccineum subsp. songaricum

Dendrobium chrysanthum