Oli3Me(b1-4)Dig3Me(b1-4)b-Oli3Me

Details

• Internal ID: 7327aee5-c193-435b-89ea-7b3b21b94f82
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-ol
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)O)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O)C)C)OC)O
• InChI: InChI=1S/C21H38O10/c1-10-19(23)13(24-4)8-17(28-10)30-21-12(3)29-18(9-15(21)26-6)31-20-11(2)27-16(22)7-14(20)25-5/h10-23H,7-9H2,1-6H3/t10-,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-/m1/s1
• InChI Key: RNUVPMNFUREPOF-UBHCBPCDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₈O₁₀
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.24649740 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7840	78.40%
Caco-2	-	0.7266	72.66%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6019	60.19%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.8788	87.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8999	89.99%
P-glycoprotein inhibitior	-	0.5936	59.36%
P-glycoprotein substrate	-	0.7701	77.01%
CYP3A4 substrate	+	0.5364	53.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8295	82.95%
CYP3A4 inhibition	-	0.9841	98.41%
CYP2C9 inhibition	-	0.9726	97.26%
CYP2C19 inhibition	-	0.9462	94.62%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.9517	95.17%
CYP2C8 inhibition	-	0.9733	97.33%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.7629	76.29%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5103	51.03%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9120	91.20%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.7016	70.16%
Estrogen receptor binding	+	0.7016	70.16%
Androgen receptor binding	-	0.6530	65.30%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	-	0.5052	50.52%
Aromatase binding	+	0.5636	56.36%
PPAR gamma	-	0.4883	48.83%
Honey bee toxicity	-	0.7020	70.20%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.7618	76.18%

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	94.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.95%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.50%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	81.28%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.13%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%

Plants that contains it

• Marsdenia roylei

Cross-Links

• PubChem: 10765968
• LOTUS: LTS0068900
• wikiData: Q105241851