2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butan-2-yloxy]oxane-3,4,5-triol

Details

• Internal ID: 3c4666d2-fc58-4f0f-8d63-3293065bbb3a
• 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-(4-hydroxy-2,2,6-trimethylcyclohexyl)butan-2-yloxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1CC(CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)O
• SMILES (Isomeric): CC1CC(CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)O
• InChI: InChI=1S/C24H44O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h12-22,25-31H,5-11H2,1-4H3
• InChI Key: JQWTWUVKRGWZPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄O₁₁
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.28836222 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.13
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6958	69.58%
Caco-2	-	0.8388	83.88%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7582	75.82%
OATP2B1 inhibitior	-	0.7224	72.24%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9221	92.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8334	83.34%
P-glycoprotein inhibitior	-	0.5873	58.73%
P-glycoprotein substrate	+	0.5304	53.04%
CYP3A4 substrate	+	0.6759	67.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.9140	91.40%
CYP2C9 inhibition	-	0.8651	86.51%
CYP2C19 inhibition	-	0.9047	90.47%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.9336	93.36%
CYP2C8 inhibition	-	0.5944	59.44%
CYP inhibitory promiscuity	-	0.9507	95.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9356	93.56%
Skin irritation	-	0.7379	73.79%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6593	65.93%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6124	61.24%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6300	63.00%
Acute Oral Toxicity (c)	I	0.5477	54.77%
Estrogen receptor binding	+	0.5925	59.25%
Androgen receptor binding	-	0.5210	52.10%
Thyroid receptor binding	+	0.5295	52.95%
Glucocorticoid receptor binding	+	0.5471	54.71%
Aromatase binding	+	0.7209	72.09%
PPAR gamma	+	0.5491	54.91%
Honey bee toxicity	-	0.7377	73.77%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7783	77.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.84%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.66%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.56%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.59%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.20%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.16%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.21%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.90%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.65%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.96%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.65%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.43%	95.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.35%	92.32%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.33%	96.90%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.02%	85.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.88%	86.92%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.29%	95.50%
CHEMBL4581	P52732	Kinesin-like protein 1	80.77%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.49%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.33%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.02%	95.89%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 163010119
• LOTUS: LTS0000105
• wikiData: Q105133727