3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraene-1,12-diol

Details

• Internal ID: d80b717b-034b-4a81-9649-4aa1c9b1d219
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,12-diol
• SMILES (Canonical): CC(=CCC(C(=CCCC(=CCCC(=CCO)C)C)C)O)C
• SMILES (Isomeric): CC(=CCC(C(=CCCC(=CCCC(=CCO)C)C)C)O)C
• InChI: InChI=1S/C20H34O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,11-12,14,20-22H,6-7,9-10,13,15H2,1-5H3
• InChI Key: CHBFGYKXOFQFQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.7119	71.19%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4472	44.72%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7824	78.24%
P-glycoprotein inhibitior	-	0.7856	78.56%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	-	0.5392	53.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7295	72.95%
CYP3A4 inhibition	-	0.7838	78.38%
CYP2C9 inhibition	-	0.8998	89.98%
CYP2C19 inhibition	-	0.8771	87.71%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.7880	78.80%
CYP2C8 inhibition	-	0.9329	93.29%
CYP inhibitory promiscuity	-	0.7609	76.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.7371	73.71%
Eye corrosion	-	0.7414	74.14%
Eye irritation	-	0.5961	59.61%
Skin irritation	+	0.5592	55.92%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3727	37.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	+	0.7943	79.43%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4779	47.79%
Acute Oral Toxicity (c)	III	0.8431	84.31%
Estrogen receptor binding	-	0.5086	50.86%
Androgen receptor binding	-	0.8301	83.01%
Thyroid receptor binding	+	0.6381	63.81%
Glucocorticoid receptor binding	+	0.5561	55.61%
Aromatase binding	+	0.5920	59.20%
PPAR gamma	+	0.7960	79.60%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.6999	69.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.27%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.79%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.47%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.36%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73117502
• LOTUS: LTS0151519
• wikiData: Q104958543