(2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid

Details

• Internal ID: 393fef41-ad1d-4670-a88d-b6f78363d2ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenedioic acid
• InChI: InChI=1S/C20H30O4/c1-15(10-6-12-17(3)14-19(21)22)8-5-9-16(2)11-7-13-18(4)20(23)24/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)(H,23,24)/b15-10+,16-9+,17-14+,18-13+
• InChI Key: HCVPUYBRWDQARC-CBWMIROOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.28
• 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	+	0.9065	90.65%
Caco-2	+	0.6103	61.03%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6486	64.86%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8966	89.66%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7931	79.31%
P-glycoprotein inhibitior	-	0.7034	70.34%
P-glycoprotein substrate	-	0.9566	95.66%
CYP3A4 substrate	-	0.5972	59.72%
CYP2C9 substrate	+	0.6145	61.45%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.8864	88.64%
CYP2C9 inhibition	-	0.8640	86.40%
CYP2C19 inhibition	-	0.9181	91.81%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	-	0.7443	74.43%
CYP2C8 inhibition	-	0.9445	94.45%
CYP inhibitory promiscuity	-	0.9159	91.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6838	68.38%
Carcinogenicity (trinary)	Non-required	0.7206	72.06%
Eye corrosion	-	0.7814	78.14%
Eye irritation	-	0.5314	53.14%
Skin irritation	-	0.6183	61.83%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3625	36.25%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.4805	48.05%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7743	77.43%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6032	60.32%
Acute Oral Toxicity (c)	III	0.7582	75.82%
Estrogen receptor binding	+	0.5743	57.43%
Androgen receptor binding	-	0.6040	60.40%
Thyroid receptor binding	+	0.6922	69.22%
Glucocorticoid receptor binding	+	0.5568	55.68%
Aromatase binding	+	0.5558	55.58%
PPAR gamma	+	0.8541	85.41%
Honey bee toxicity	-	0.9357	93.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	85.18%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.17%	92.08%
CHEMBL2039	P27338	Monoamine oxidase B	83.72%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.99%	96.09%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.84%	91.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.46%	94.73%

Plants that contains it

• Nectandra puberula

Cross-Links

• PubChem: 13025375
• LOTUS: LTS0276452
• wikiData: Q105026019