4-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanal

Details

• Internal ID: 6e59e8b5-d5be-4c93-8956-2554b70261a7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 4-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanal
• SMILES (Canonical): C1C(C(C(C(O1)OC2COC(C(C2O)O)OC(CO)C(C(C=O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2COC(C(C2O)O)OC(CO)C(C(C=O)O)O)O)O)O
• InChI: InChI=1S/C15H26O13/c16-1-5(18)9(20)7(2-17)27-15-13(24)11(22)8(4-26-15)28-14-12(23)10(21)6(19)3-25-14/h1,5-15,17-24H,2-4H2
• InChI Key: ABKNGTPZXRUSOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₁₃
• Molecular Weight: 414.36 g/mol
• Exact Mass: 414.13734088 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: -5.90
• Atomic LogP (AlogP): -5.81
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9376	93.76%
Caco-2	-	0.8902	89.02%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7044	70.44%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9236	92.36%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8414	84.14%
P-glycoprotein inhibitior	-	0.8348	83.48%
P-glycoprotein substrate	-	0.8080	80.80%
CYP3A4 substrate	+	0.5638	56.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.9577	95.77%
CYP2C9 inhibition	-	0.9683	96.83%
CYP2C19 inhibition	-	0.9614	96.14%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.9701	97.01%
CYP2C8 inhibition	-	0.8442	84.42%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7324	73.24%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9365	93.65%
Skin irritation	-	0.8788	87.88%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	+	0.5222	52.22%
Human Ether-a-go-go-Related Gene inhibition	+	0.7545	75.45%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	-	0.7197	71.97%
skin sensitisation	-	0.9383	93.83%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8242	82.42%
Acute Oral Toxicity (c)	IV	0.5431	54.31%
Estrogen receptor binding	-	0.4893	48.93%
Androgen receptor binding	-	0.7602	76.02%
Thyroid receptor binding	+	0.6015	60.15%
Glucocorticoid receptor binding	-	0.5577	55.77%
Aromatase binding	+	0.6745	67.45%
PPAR gamma	-	0.5299	52.99%
Honey bee toxicity	-	0.6599	65.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.8803	88.03%

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	95.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.74%	91.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.26%	86.92%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.87%	92.78%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.68%	82.05%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.29%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.96%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.52%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.51%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.13%	89.00%

Plants that contains it

• Cinnamomum verum

Cross-Links

• PubChem: 162999274
• LOTUS: LTS0067549
• wikiData: Q104908659