GalA(a1-4)aldehydo-L-gro-D-talHept

Details

• Internal ID: b1773a76-254f-471c-a4d6-7a4d2d875f19
• 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,3R,4S,5R,6S)-1,2,3,5,6-pentahydroxy-7-oxoheptan-4-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): C(C(C(C(C(C(C=O)O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C13H22O13/c14-1-3(16)5(18)10(6(19)4(17)2-15)25-13-9(22)7(20)8(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24)/t3-,4+,5-,6-,7+,8-,9-,10-,11+,13+/m1/s1
• InChI Key: CTACCNONTMAGGQ-CLYUXJGASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₁₃
• Molecular Weight: 386.31 g/mol
• Exact Mass: 386.10604075 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: -5.40
• Atomic LogP (AlogP): -6.10
• 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	-	0.8224	82.24%
Caco-2	-	0.9168	91.68%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7133	71.33%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9874	98.74%
P-glycoprotein inhibitior	-	0.8639	86.39%
P-glycoprotein substrate	-	0.9176	91.76%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9817	98.17%
CYP2C19 inhibition	-	0.9762	97.62%
CYP2D6 inhibition	-	0.9641	96.41%
CYP1A2 inhibition	-	0.9820	98.20%
CYP2C8 inhibition	-	0.7722	77.22%
CYP inhibitory promiscuity	-	0.9908	99.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7940	79.40%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9641	96.41%
Skin irritation	-	0.8226	82.26%
Skin corrosion	-	0.9469	94.69%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6807	68.07%
Micronuclear	-	0.6482	64.82%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.9159	91.59%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6722	67.22%
Acute Oral Toxicity (c)	IV	0.4788	47.88%
Estrogen receptor binding	-	0.5163	51.63%
Androgen receptor binding	-	0.7053	70.53%
Thyroid receptor binding	-	0.5348	53.48%
Glucocorticoid receptor binding	-	0.6070	60.70%
Aromatase binding	-	0.5859	58.59%
PPAR gamma	-	0.5574	55.74%
Honey bee toxicity	-	0.8911	89.11%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9400	94.00%
Fish aquatic toxicity	-	0.8827	88.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.67%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.05%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.22%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.50%	95.56%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 163066027
• LOTUS: LTS0121748
• wikiData: Q104969663