2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 442f271e-8291-4659-9bad-5a1fda455a98
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC(C)CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C17H32O11/c1-7(2)3-4-25-17-15(13(23)11(21)9(6-19)27-17)28-16-14(24)12(22)10(20)8(5-18)26-16/h7-24H,3-6H2,1-2H3
• InChI Key: VLRGBWXSYFMTKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₂O₁₁
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.19446183 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -3.33
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8755	87.55%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.8148	81.48%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9432	94.32%
P-glycoprotein inhibitior	-	0.8752	87.52%
P-glycoprotein substrate	-	0.9399	93.99%
CYP3A4 substrate	+	0.5184	51.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8361	83.61%
CYP3A4 inhibition	-	0.9599	95.99%
CYP2C9 inhibition	-	0.8540	85.40%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.9141	91.41%
CYP2C8 inhibition	-	0.9457	94.57%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7038	70.38%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9340	93.40%
Skin irritation	-	0.8457	84.57%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4516	45.16%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.8468	84.68%
skin sensitisation	-	0.9189	91.89%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6543	65.43%
Acute Oral Toxicity (c)	III	0.6101	61.01%
Estrogen receptor binding	-	0.7526	75.26%
Androgen receptor binding	-	0.6367	63.67%
Thyroid receptor binding	+	0.6114	61.14%
Glucocorticoid receptor binding	-	0.6715	67.15%
Aromatase binding	+	0.7033	70.33%
PPAR gamma	+	0.5755	57.55%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.5819	58.19%

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	93.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.65%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.62%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.59%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.82%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.32%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.73%	86.92%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.18%	97.29%

Plants that contains it

• Platycodon grandiflorus

Cross-Links

• PubChem: 85115540
• LOTUS: LTS0080921
• wikiData: Q105288610