2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxane-3,4,5-triol

Details

• Internal ID: 64b3d58d-e087-4eeb-8688-2f89d7ce1cbe
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxane-3,4,5-triol
• InChI: InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3
• InChI Key: FCEJNLVNFSUDTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₁₂
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.25197671 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -2.32
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6635	66.35%
Caco-2	-	0.8480	84.80%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7304	73.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8741	87.41%
OATP1B3 inhibitior	+	0.9167	91.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7722	77.22%
P-glycoprotein inhibitior	-	0.5452	54.52%
P-glycoprotein substrate	-	0.6633	66.33%
CYP3A4 substrate	+	0.6797	67.97%
CYP2C9 substrate	-	0.8085	80.85%
CYP2D6 substrate	-	0.8460	84.60%
CYP3A4 inhibition	-	0.9220	92.20%
CYP2C9 inhibition	-	0.8356	83.56%
CYP2C19 inhibition	-	0.8496	84.96%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.8956	89.56%
CYP2C8 inhibition	-	0.6121	61.21%
CYP inhibitory promiscuity	-	0.8217	82.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6041	60.41%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9503	95.03%
Skin irritation	-	0.7697	76.97%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6550	65.50%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8384	83.84%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8191	81.91%
Acute Oral Toxicity (c)	III	0.5108	51.08%
Estrogen receptor binding	+	0.6329	63.29%
Androgen receptor binding	+	0.5838	58.38%
Thyroid receptor binding	+	0.5525	55.25%
Glucocorticoid receptor binding	+	0.5431	54.31%
Aromatase binding	+	0.6829	68.29%
PPAR gamma	+	0.5915	59.15%
Honey bee toxicity	-	0.7435	74.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7859	78.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	98.60%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.05%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.75%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.11%	97.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.92%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	85.74%	94.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.73%	96.47%
CHEMBL4208	P20618	Proteasome component C5	85.15%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.06%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.30%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.92%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.64%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.38%	97.36%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.26%	92.32%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.23%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.81%	97.21%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.74%	90.24%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 73107072
• LOTUS: LTS0110659
• wikiData: Q104993097