(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol

Details

• Internal ID: d64f780c-6609-493c-8daa-9922bddd8628
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• InChI: InChI=1S/C24H42O21/c25-1-9-13(31)17(35)21(5-27,41-9)39-3-11-15(33)18(36)22(6-28,43-11)40-4-12-16(34)20(38)24(8-30,44-12)45-23(7-29)19(37)14(32)10(2-26)42-23/h9-20,25-38H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1
• InChI Key: OPAOFSPRAUNKIS-KQSFQDMUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂O₂₁
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.22185834 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: -7.30
• Atomic LogP (AlogP): -9.74
• H-Bond Acceptor: 21
• H-Bond Donor: 14
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9239	92.39%
Caco-2	-	0.8914	89.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7496	74.96%
OATP2B1 inhibitior	-	0.7309	73.09%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6285	62.85%
P-glycoprotein inhibitior	-	0.4314	43.14%
P-glycoprotein substrate	-	0.9282	92.82%
CYP3A4 substrate	-	0.5589	55.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9694	96.94%
CYP2C9 inhibition	-	0.9101	91.01%
CYP2C19 inhibition	-	0.8615	86.15%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.9084	90.84%
CYP2C8 inhibition	-	0.8353	83.53%
CYP inhibitory promiscuity	-	0.9425	94.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9124	91.24%
Skin irritation	-	0.8609	86.09%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7937	79.37%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9359	93.59%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4859	48.59%
Acute Oral Toxicity (c)	IV	0.6238	62.38%
Estrogen receptor binding	+	0.6907	69.07%
Androgen receptor binding	+	0.6491	64.91%
Thyroid receptor binding	-	0.5107	51.07%
Glucocorticoid receptor binding	-	0.6239	62.39%
Aromatase binding	+	0.7012	70.12%
PPAR gamma	+	0.6087	60.87%
Honey bee toxicity	-	0.7493	74.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7150	71.50%
Fish aquatic toxicity	-	0.6813	68.13%

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	95.32%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.93%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.74%	86.92%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.00%	92.32%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.49%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.16%	95.50%

Plants that contains it

• Allium scorodoprasum

Cross-Links

• PubChem: 162953376
• LOTUS: LTS0249200
• wikiData: Q105026684