[2,4,5-triacetyloxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]phenyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 6b33cca8-396f-4210-8d9b-03697213b14b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2,4,5-triacetyloxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]phenyl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C26H34O8/c1-10-15(4)26(30)34-25-21(16(5)13-11-12-14(2)3)24(33-20(9)29)22(31-18(7)27)17(6)23(25)32-19(8)28/h10,12,16H,11,13H2,1-9H3/b15-10-/t16-/m1/s1
• InChI Key: ZYYMPNZPQKLACB-DDITZMBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₈
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.22536804 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.6653	66.53%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8186	81.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9039	90.39%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9727	97.27%
P-glycoprotein inhibitior	+	0.8684	86.84%
P-glycoprotein substrate	-	0.8752	87.52%
CYP3A4 substrate	+	0.5156	51.56%
CYP2C9 substrate	-	0.5552	55.52%
CYP2D6 substrate	-	0.9007	90.07%
CYP3A4 inhibition	-	0.8000	80.00%
CYP2C9 inhibition	+	0.5514	55.14%
CYP2C19 inhibition	+	0.7598	75.98%
CYP2D6 inhibition	-	0.8547	85.47%
CYP1A2 inhibition	+	0.7590	75.90%
CYP2C8 inhibition	-	0.9081	90.81%
CYP inhibitory promiscuity	-	0.5581	55.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6512	65.12%
Carcinogenicity (trinary)	Non-required	0.6012	60.12%
Eye corrosion	-	0.9770	97.70%
Eye irritation	-	0.7735	77.35%
Skin irritation	-	0.7419	74.19%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6950	69.50%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5420	54.20%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5919	59.19%
Acute Oral Toxicity (c)	III	0.7147	71.47%
Estrogen receptor binding	+	0.7468	74.68%
Androgen receptor binding	+	0.5285	52.85%
Thyroid receptor binding	-	0.5494	54.94%
Glucocorticoid receptor binding	+	0.7297	72.97%
Aromatase binding	-	0.6595	65.95%
PPAR gamma	+	0.6310	63.10%
Honey bee toxicity	-	0.7972	79.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.08%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.20%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.18%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.92%	97.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.88%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.22%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.75%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.54%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.69%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.34%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.28%	96.47%

Plants that contains it

• Acourtia mexicana

Cross-Links

• PubChem: 163190788
• LOTUS: LTS0263414
• wikiData: Q105386553