2,6,10,14-Tetramethylhexadeca-2,6,10,14-tetraene-1,8,16-triol

Details

• Internal ID: d6afa117-ae8a-4508-b36e-a88c4788623d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene-1,8,16-triol
• SMILES (Canonical): CC(=CCO)CCC=C(C)CC(C=C(C)CCC=C(C)CO)O
• SMILES (Isomeric): CC(=CCO)CCC=C(C)CC(C=C(C)CCC=C(C)CO)O
• InChI: InChI=1S/C20H34O3/c1-16(11-12-21)7-5-8-17(2)13-20(23)14-18(3)9-6-10-19(4)15-22/h8,10-11,14,20-23H,5-7,9,12-13,15H2,1-4H3
• InChI Key: NGEXWFPIGXXDJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9602	96.02%
Caco-2	+	0.7027	70.27%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4877	48.77%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8762	87.62%
P-glycoprotein inhibitior	-	0.6259	62.59%
P-glycoprotein substrate	-	0.8599	85.99%
CYP3A4 substrate	-	0.5289	52.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7295	72.95%
CYP3A4 inhibition	-	0.6522	65.22%
CYP2C9 inhibition	-	0.9059	90.59%
CYP2C19 inhibition	-	0.8685	86.85%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	-	0.8291	82.91%
CYP2C8 inhibition	-	0.9071	90.71%
CYP inhibitory promiscuity	-	0.8445	84.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7184	71.84%
Eye corrosion	-	0.8096	80.96%
Eye irritation	-	0.6886	68.86%
Skin irritation	-	0.6535	65.35%
Skin corrosion	-	0.9757	97.57%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6690	66.90%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	+	0.5697	56.97%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6462	64.62%
Acute Oral Toxicity (c)	III	0.7618	76.18%
Estrogen receptor binding	-	0.5053	50.53%
Androgen receptor binding	-	0.7218	72.18%
Thyroid receptor binding	+	0.6179	61.79%
Glucocorticoid receptor binding	-	0.5657	56.57%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7858	78.58%
Honey bee toxicity	-	0.9059	90.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.6568	65.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.20%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.28%	92.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.39%	97.23%

Plants that contains it

• Bejaranoa balansae
• Campylotropis hirtella

Cross-Links

• PubChem: 163018724
• LOTUS: LTS0150728
• wikiData: Q104991073