GalA(a1-3)8-deoxy-aldehydo-D-ery-L-allOct

Details

• Internal ID: 0d6435d3-8fa0-436a-9633-50268429627f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(C(C(C(C(C(C=O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C14H24O13/c1-3(16)5(18)6(19)8(21)11(4(17)2-15)26-14-10(23)7(20)9(22)12(27-14)13(24)25/h2-12,14,16-23H,1H3,(H,24,25)/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+,14+/m1/s1
• InChI Key: BJVOBVLCAZQGHB-ADZAZPRFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₁₃
• Molecular Weight: 400.33 g/mol
• Exact Mass: 400.12169082 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -5.71
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7282	72.82%
Caco-2	-	0.9057	90.57%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7632	76.32%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9589	95.89%
P-glycoprotein inhibitior	-	0.8493	84.93%
P-glycoprotein substrate	-	0.9320	93.20%
CYP3A4 substrate	+	0.5223	52.23%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.9435	94.35%
CYP2C9 inhibition	-	0.9702	97.02%
CYP2C19 inhibition	-	0.9650	96.50%
CYP2D6 inhibition	-	0.9667	96.67%
CYP1A2 inhibition	-	0.9664	96.64%
CYP2C8 inhibition	-	0.8128	81.28%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7328	73.28%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.9707	97.07%
Skin irritation	-	0.5910	59.10%
Skin corrosion	-	0.8137	81.37%
Ames mutagenesis	-	0.7347	73.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.4687	46.87%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6322	63.22%
skin sensitisation	-	0.9333	93.33%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4549	45.49%
Acute Oral Toxicity (c)	III	0.6224	62.24%
Estrogen receptor binding	-	0.5539	55.39%
Androgen receptor binding	-	0.7554	75.54%
Thyroid receptor binding	-	0.5335	53.35%
Glucocorticoid receptor binding	-	0.6769	67.69%
Aromatase binding	-	0.6324	63.24%
PPAR gamma	-	0.5879	58.79%
Honey bee toxicity	-	0.8102	81.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.5789	57.89%

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	92.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.28%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.99%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.51%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.12%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.00%	90.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.62%	92.78%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 163069055
• LOTUS: LTS0032350
• wikiData: Q104937382