[(2Z,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: df3e5bc4-418b-4926-acd0-39553cec7610
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2Z,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H32O3/c1-7-18(5)19(21)23-15-17(4)12-9-11-16(3)13-10-14-20(6,22)8-2/h7-8,12-13,22H,2,9-11,14-15H2,1,3-6H3/b16-13+,17-12-,18-7-/t20-/m1/s1
• InChI Key: VSBANESZVWEDJZ-FJPJVJIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.7451	74.51%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8101	81.01%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9078	90.78%
P-glycoprotein inhibitior	-	0.6611	66.11%
P-glycoprotein substrate	-	0.8839	88.39%
CYP3A4 substrate	+	0.5654	56.54%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.7361	73.61%
CYP2C9 inhibition	-	0.7799	77.99%
CYP2C19 inhibition	-	0.8758	87.58%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.7600	76.00%
CYP2C8 inhibition	-	0.6909	69.09%
CYP inhibitory promiscuity	-	0.9056	90.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.8327	83.27%
Eye irritation	-	0.6918	69.18%
Skin irritation	+	0.5071	50.71%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8192	81.92%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5549	55.49%
skin sensitisation	+	0.5587	55.87%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6853	68.53%
Acute Oral Toxicity (c)	III	0.6438	64.38%
Estrogen receptor binding	-	0.7224	72.24%
Androgen receptor binding	-	0.6622	66.22%
Thyroid receptor binding	+	0.6261	62.61%
Glucocorticoid receptor binding	+	0.5417	54.17%
Aromatase binding	-	0.5460	54.60%
PPAR gamma	+	0.7092	70.92%
Honey bee toxicity	-	0.7126	71.26%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9698	96.98%

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	91.24%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.91%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.79%	89.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.67%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.53%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.33%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.80%	92.08%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.84%	85.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.39%	91.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.81%	91.11%

Plants that contains it

• Ursinia anethoides

Cross-Links

• PubChem: 162861051
• LOTUS: LTS0032017
• wikiData: Q105292099