Hex(?1-3)Hex(?1-3)Hex(?1-3)Hex(?1-1?)Hex

Details

• Internal ID: ff2c902e-c970-40a3-9d6f-a2bc26f0b1a5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[2-[2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3O)OC4C(C(OC(C4O)OC5C(C(C(C(O5)CO)O)O)O)CO)O)CO)O)CO)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3O)OC4C(C(OC(C4O)OC5C(C(C(C(O5)CO)O)O)O)CO)O)CO)O)CO)O)O)O)O)O
• InChI: InChI=1S/C30H52O26/c31-1-6-11(36)16(41)18(43)26(48-6)53-23-13(38)8(3-33)50-28(20(23)45)54-24-14(39)9(4-34)51-29(21(24)46)55-25-15(40)10(5-35)52-30(22(25)47)56-27-19(44)17(42)12(37)7(2-32)49-27/h6-47H,1-5H2
• InChI Key: YIFPBVDLTWLHRF-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: -9.00
• 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	-	0.8873	88.73%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8660	86.60%
P-glycoprotein inhibitior	-	0.4709	47.09%
P-glycoprotein substrate	-	0.9892	98.92%
CYP3A4 substrate	-	0.5900	59.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
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	-	0.9468	94.68%
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	-	0.8901	89.01%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7629	76.29%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5864	58.64%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	+	0.6819	68.19%
Androgen receptor binding	+	0.5219	52.19%
Thyroid receptor binding	-	0.5086	50.86%
Glucocorticoid receptor binding	-	0.7493	74.93%
Aromatase binding	+	0.6465	64.65%
PPAR gamma	+	0.6125	61.25%
Honey bee toxicity	-	0.6706	67.06%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.17%	96.09%
CHEMBL3589	P55263	Adenosine kinase	86.21%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	86.18%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.83%	86.92%

Plants that contains it

• Saponaria officinalis

Cross-Links

• PubChem: 163020998
• LOTUS: LTS0234916
• wikiData: Q105348817