1,2,4-trimethoxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene

Details

• Internal ID: d2dacdd1-d60b-4fc2-86f6-6aa12dc8fdc4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,2,4-trimethoxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1OC)OC)OC)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1OC)OC)OC)/C)/C)/C)C
• InChI: InChI=1S/C29H44O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-26-27(30-6)20-21-28(31-7)29(26)32-8/h12,14,16,18,20-21H,9-11,13,15,17,19H2,1-8H3/b23-14+,24-16+,25-18+
• InChI Key: QLISVOXDWPAPCW-WCGUESEVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₃
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.32904526 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 8.40
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.6630	66.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8193	81.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9640	96.40%
P-glycoprotein inhibitior	+	0.8961	89.61%
P-glycoprotein substrate	-	0.9127	91.27%
CYP3A4 substrate	-	0.5567	55.67%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	+	0.4393	43.93%
CYP3A4 inhibition	-	0.6621	66.21%
CYP2C9 inhibition	-	0.7329	73.29%
CYP2C19 inhibition	+	0.7034	70.34%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	+	0.6894	68.94%
CYP2C8 inhibition	-	0.7177	71.77%
CYP inhibitory promiscuity	+	0.6035	60.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7814	78.14%
Carcinogenicity (trinary)	Non-required	0.6079	60.79%
Eye corrosion	-	0.9536	95.36%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.7290	72.90%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8908	89.08%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.5344	53.44%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5397	53.97%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.7385	73.85%
Acute Oral Toxicity (c)	III	0.7722	77.22%
Estrogen receptor binding	+	0.6298	62.98%
Androgen receptor binding	-	0.5331	53.31%
Thyroid receptor binding	+	0.6585	65.85%
Glucocorticoid receptor binding	+	0.6241	62.41%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7561	75.61%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	95.54%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.62%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.18%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.26%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	84.72%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	83.15%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.25%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14487956
• LOTUS: LTS0053142
• wikiData: Q105223606