2,6,10,14-Tetramethylhexadeca-2,6,10,14-tetraene-1,16-diol

Details

• Internal ID: 23ec441e-f914-436f-a6bc-6ddecac6a191
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene-1,16-diol
• SMILES (Canonical): CC(=CCCC(=CCO)C)CCC=C(C)CCC=C(C)CO
• SMILES (Isomeric): CC(=CCCC(=CCO)C)CCC=C(C)CCC=C(C)CO
• InChI: InChI=1S/C20H34O2/c1-17(10-6-12-19(3)14-15-21)8-5-9-18(2)11-7-13-20(4)16-22/h9-10,13-14,21-22H,5-8,11-12,15-16H2,1-4H3
• InChI Key: CLOPQFCHWDTGFD-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: 5.40
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9651	96.51%
Caco-2	+	0.7927	79.27%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5581	55.81%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9417	94.17%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7926	79.26%
P-glycoprotein inhibitior	-	0.7425	74.25%
P-glycoprotein substrate	-	0.9578	95.78%
CYP3A4 substrate	-	0.6277	62.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.8153	81.53%
CYP2C9 inhibition	-	0.8939	89.39%
CYP2C19 inhibition	-	0.8735	87.35%
CYP2D6 inhibition	-	0.8994	89.94%
CYP1A2 inhibition	-	0.8484	84.84%
CYP2C8 inhibition	-	0.9615	96.15%
CYP inhibitory promiscuity	-	0.7871	78.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	+	0.5875	58.75%
Eye irritation	+	0.5562	55.62%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7404	74.04%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	+	0.6996	69.96%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9368	93.68%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6028	60.28%
Acute Oral Toxicity (c)	III	0.7621	76.21%
Estrogen receptor binding	-	0.6104	61.04%
Androgen receptor binding	-	0.7906	79.06%
Thyroid receptor binding	+	0.6024	60.24%
Glucocorticoid receptor binding	-	0.6271	62.71%
Aromatase binding	+	0.5436	54.36%
PPAR gamma	+	0.8224	82.24%
Honey bee toxicity	-	0.9537	95.37%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8938	89.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.24%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.56%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.97%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.87%	91.11%

Plants that contains it

• Mikania goyazensis

Cross-Links

• PubChem: 53727611
• LOTUS: LTS0255252
• wikiData: Q103817846