Hex(?1-6)Hex(?1-6)[Hex(?1-2)]Hex(?1-6)Hex

Details

• Internal ID: b37593b2-7122-4d6a-a58d-d8c6d67cc299
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 6-[[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C30H52O26/c31-1-6-11(33)17(39)22(44)27(52-6)48-4-9-14(36)19(41)23(45)28(54-9)49-5-10-15(37)20(42)25(56-29-24(46)18(40)12(34)7(2-32)53-29)30(55-10)50-3-8-13(35)16(38)21(43)26(47)51-8/h6-47H,1-5H2
• InChI Key: IYUCVOHKKFQYAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂₆
• Molecular Weight: 828.70 g/mol
• Exact Mass: 828.27468176 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: -10.60
• Atomic LogP (AlogP): -11.92
• H-Bond Acceptor: 26
• H-Bond Donor: 17
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.8878	88.78%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6382	63.82%
P-glycoprotein inhibitior	-	0.4439	44.39%
P-glycoprotein substrate	-	0.9670	96.70%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.8769	87.69%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8912	89.12%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7576	75.76%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6022	60.22%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	+	0.7071	70.71%
Androgen receptor binding	+	0.5424	54.24%
Thyroid receptor binding	-	0.5091	50.91%
Glucocorticoid receptor binding	-	0.7227	72.27%
Aromatase binding	+	0.6782	67.82%
PPAR gamma	+	0.6106	61.06%
Honey bee toxicity	-	0.7025	70.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8800	88.00%

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	95.39%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.93%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.07%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.58%	96.09%
CHEMBL3589	P55263	Adenosine kinase	82.31%	98.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.21%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.04%	97.25%

Plants that contains it

• Acanthophyllum gypsophiloides

Cross-Links

• PubChem: 163005914
• LOTUS: LTS0230223
• wikiData: Q105122985