2,6,10,14-Tetramethylhexadeca-3,6,10,15-tetraene-2,14-diol

Details

• Internal ID: b42ff5d1-9bd3-4801-a5f5-07bb284f2900
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,6,10,14-tetramethylhexadeca-3,6,10,15-tetraene-2,14-diol
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)CCC=C(C)CC=CC(C)(C)O
• SMILES (Isomeric): CC(=CCCC(C)(C=C)O)CCC=C(C)CC=CC(C)(C)O
• InChI: InChI=1S/C20H34O2/c1-7-20(6,22)16-10-14-18(3)12-8-11-17(2)13-9-15-19(4,5)21/h7,9,11,14-15,21-22H,1,8,10,12-13,16H2,2-6H3
• InChI Key: WOEPMBZJDUYQTP-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: 4.90
• Atomic LogP (AlogP): 5.09
• 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	+	0.9862	98.62%
Caco-2	+	0.7202	72.02%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4297	42.97%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8786	87.86%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8298	82.98%
P-glycoprotein inhibitior	-	0.8129	81.29%
P-glycoprotein substrate	-	0.9102	91.02%
CYP3A4 substrate	+	0.5210	52.10%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7612	76.12%
CYP3A4 inhibition	-	0.8235	82.35%
CYP2C9 inhibition	-	0.7985	79.85%
CYP2C19 inhibition	-	0.7469	74.69%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.6466	64.66%
CYP2C8 inhibition	-	0.7886	78.86%
CYP inhibitory promiscuity	-	0.7457	74.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.8380	83.80%
Eye irritation	-	0.6424	64.24%
Skin irritation	+	0.5658	56.58%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5093	50.93%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5549	55.49%
skin sensitisation	+	0.8015	80.15%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.7830	78.30%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4939	49.39%
Acute Oral Toxicity (c)	III	0.8503	85.03%
Estrogen receptor binding	-	0.5890	58.90%
Androgen receptor binding	-	0.8463	84.63%
Thyroid receptor binding	+	0.6145	61.45%
Glucocorticoid receptor binding	+	0.6574	65.74%
Aromatase binding	-	0.5186	51.86%
PPAR gamma	+	0.7117	71.17%
Honey bee toxicity	-	0.8027	80.27%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9412	94.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	90.90%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.21%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.62%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.70%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.49%	90.93%

Plants that contains it

• Geigeria burkei

Cross-Links

• PubChem: 163100315
• LOTUS: LTS0111871
• wikiData: Q105309461