[4-[[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

Details

• Internal ID: 875bf723-8490-4aea-9222-619f09f1d337
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [4-[[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• InChI: InChI=1S/C25H38O14/c1-11(2)5-18(30)39-23-19-15(6-17(29)25(19,33)10-36-12(3)27)14(8-34-23)9-35-24-22(37-13(4)28)21(32)20(31)16(7-26)38-24/h8,11,15-17,19-24,26,29,31-33H,5-7,9-10H2,1-4H3
• InChI Key: DGIMLSWZPLSZAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₁₄
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.22615588 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.51
• H-Bond Acceptor: 14
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7870	78.70%
Caco-2	-	0.8333	83.33%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7872	78.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8027	80.27%
OATP1B3 inhibitior	+	0.9009	90.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4773	47.73%
P-glycoprotein inhibitior	+	0.5957	59.57%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6690	66.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.9348	93.48%
CYP2C9 inhibition	-	0.8904	89.04%
CYP2C19 inhibition	-	0.9085	90.85%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.9211	92.11%
CYP2C8 inhibition	+	0.4453	44.53%
CYP inhibitory promiscuity	-	0.9459	94.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6642	66.42%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9197	91.97%
Skin irritation	-	0.6503	65.03%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4070	40.70%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6069	60.69%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5557	55.57%
Acute Oral Toxicity (c)	I	0.4795	47.95%
Estrogen receptor binding	+	0.6939	69.39%
Androgen receptor binding	+	0.6734	67.34%
Thyroid receptor binding	-	0.6404	64.04%
Glucocorticoid receptor binding	+	0.6336	63.36%
Aromatase binding	-	0.5061	50.61%
PPAR gamma	+	0.5985	59.85%
Honey bee toxicity	-	0.7317	73.17%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9693	96.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.72%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.34%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.37%	97.21%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.22%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.73%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.44%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	84.99%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.17%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.19%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.87%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.41%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.27%	94.62%

Plants that contains it

• Viburnum tinus

Cross-Links

• PubChem: 74124570
• LOTUS: LTS0048385
• wikiData: Q104978733