Inulopentaose

Details

• Internal ID: acc7fc78-557e-4192-9bad-fb786fdec10c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
• SMILES (Canonical): C(C1C(C(C(O1)(CO)OCC2(C(C(C(O2)CO)O)O)OCC3(C(C(C(O3)CO)O)O)OCC4(C(C(C(O4)CO)O)O)OCC(=O)C(C(C(CO)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OC[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)O)OC[C@@]4([C@H]([C@@H]([C@H](O4)CO)O)O)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O
• InChI: InChI=1S/C30H52O26/c31-1-11(37)17(39)18(40)12(38)6-49-28(24(46)20(42)14(3-33)54-28)8-51-30(26(48)22(44)16(5-35)56-30)10-52-29(25(47)21(43)15(4-34)55-29)9-50-27(7-36)23(45)19(41)13(2-32)53-27/h11,13-26,31-37,39-48H,1-10H2/t11-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1
• InChI Key: ILMMPLBDVIYZLX-HHBKBXNDSA-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): 435.00 Ų
• XlogP: -10.10
• Atomic LogP (AlogP): -12.07
• H-Bond Acceptor: 26
• H-Bond Donor: 17
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8617	86.17%
Caco-2	-	0.8830	88.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7502	75.02%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4825	48.25%
P-glycoprotein inhibitior	+	0.6584	65.84%
P-glycoprotein substrate	-	0.7504	75.04%
CYP3A4 substrate	+	0.5712	57.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8565	85.65%
CYP3A4 inhibition	-	0.9677	96.77%
CYP2C9 inhibition	-	0.9427	94.27%
CYP2C19 inhibition	-	0.9035	90.35%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.9260	92.60%
CYP2C8 inhibition	-	0.8361	83.61%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6981	69.81%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9020	90.20%
Skin irritation	-	0.8545	85.45%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7639	76.39%
Micronuclear	-	0.9126	91.26%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9359	93.59%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4615	46.15%
Acute Oral Toxicity (c)	IV	0.5307	53.07%
Estrogen receptor binding	+	0.7679	76.79%
Androgen receptor binding	+	0.6746	67.46%
Thyroid receptor binding	-	0.5605	56.05%
Glucocorticoid receptor binding	-	0.5717	57.17%
Aromatase binding	+	0.6287	62.87%
PPAR gamma	+	0.6654	66.54%
Honey bee toxicity	-	0.7772	77.72%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8550	85.50%
Fish aquatic toxicity	-	0.6820	68.20%

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	95.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.11%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.65%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.89%	98.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.62%	98.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	82.22%	98.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.19%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.75%	85.14%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.02%	89.67%

Plants that contains it

• Gynochthodes officinalis

Cross-Links

• PubChem: 101110146
• NPASS: NPC226198