HexA(?1-4)HexA(?1-2)6-deoxy-aldehydo-Hex

Details

• Internal ID: df831f20-f8dd-498e-87f4-09b176fe05ef
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 6-[2-carboxy-4,5-dihydroxy-6-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(C(C(C(C=O)OC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC(C(C(C(C=O)OC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H28O17/c1-3(20)5(21)6(22)4(2-19)32-17-11(27)9(25)12(14(35-17)16(30)31)33-18-10(26)7(23)8(24)13(34-18)15(28)29/h2-14,17-18,20-27H,1H3,(H,28,29)(H,30,31)
• InChI Key: ASGKEGKXMJZSOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₁₇
• Molecular Weight: 516.40 g/mol
• Exact Mass: 516.13264942 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: -5.60
• Atomic LogP (AlogP): -6.52
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7214	72.14%
Caco-2	-	0.8927	89.27%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7677	76.77%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9559	95.59%
P-glycoprotein inhibitior	-	0.6872	68.72%
P-glycoprotein substrate	-	0.8792	87.92%
CYP3A4 substrate	+	0.5445	54.45%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.9020	90.20%
CYP2C9 inhibition	-	0.9492	94.92%
CYP2C19 inhibition	-	0.9486	94.86%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.9466	94.66%
CYP2C8 inhibition	-	0.7790	77.90%
CYP inhibitory promiscuity	-	0.9245	92.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6520	65.20%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.9155	91.55%
Skin irritation	-	0.6910	69.10%
Skin corrosion	-	0.8619	86.19%
Ames mutagenesis	-	0.6247	62.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.4730	47.30%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.6947	69.47%
skin sensitisation	-	0.9385	93.85%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.6630	66.30%
Estrogen receptor binding	+	0.6421	64.21%
Androgen receptor binding	-	0.5726	57.26%
Thyroid receptor binding	-	0.5759	57.59%
Glucocorticoid receptor binding	-	0.5679	56.79%
Aromatase binding	-	0.5986	59.86%
PPAR gamma	-	0.5638	56.38%
Honey bee toxicity	-	0.6374	63.74%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.4548	45.48%

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	92.27%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.17%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.50%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.71%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.10%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.51%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	82.17%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.01%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.02%	90.00%

Plants that contains it

• Sterculia urens

Cross-Links

• PubChem: 162875428
• LOTUS: LTS0211483
• wikiData: Q104917810