Conoideoglucoside A

Details

• Internal ID: e45e454c-437f-4912-b1db-7b95a72b7199
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(3-methylbut-3-en-1-ynyl)benzoic acid
• InChI: InChI=1S/C19H22O8/c1-10(2)4-5-11-8-12(18(23)24)6-7-13(11)26-19-16(22)15(21)17(25-3)14(9-20)27-19/h6-8,14-17,19-22H,1,9H2,2-3H3,(H,23,24)/t14-,15-,16-,17-,19-/m1/s1
• InChI Key: MCPASLFHBYHQJW-VYIWNADRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₈
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.13146766 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6139	61.39%
Caco-2	-	0.8043	80.43%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7713	77.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6480	64.80%
P-glycoprotein inhibitior	-	0.7702	77.02%
P-glycoprotein substrate	-	0.7948	79.48%
CYP3A4 substrate	+	0.5538	55.38%
CYP2C9 substrate	-	0.8048	80.48%
CYP2D6 substrate	-	0.8785	87.85%
CYP3A4 inhibition	+	0.6891	68.91%
CYP2C9 inhibition	-	0.7096	70.96%
CYP2C19 inhibition	+	0.5155	51.55%
CYP2D6 inhibition	-	0.8644	86.44%
CYP1A2 inhibition	-	0.6336	63.36%
CYP2C8 inhibition	+	0.6222	62.22%
CYP inhibitory promiscuity	+	0.6385	63.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7506	75.06%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9089	90.89%
Skin irritation	-	0.7913	79.13%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	-	0.6667	66.67%
Human Ether-a-go-go-Related Gene inhibition	-	0.6381	63.81%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.6319	63.19%
skin sensitisation	-	0.7231	72.31%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5138	51.38%
Acute Oral Toxicity (c)	III	0.6062	60.62%
Estrogen receptor binding	-	0.5058	50.58%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.5485	54.85%
Aromatase binding	+	0.5650	56.50%
PPAR gamma	-	0.4924	49.24%
Honey bee toxicity	-	0.7914	79.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.9345	93.45%

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	95.33%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.20%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.25%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL3194	P02766	Transthyretin	84.60%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.46%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.08%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.65%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.86%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	80.61%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682224
• LOTUS: LTS0202700
• wikiData: Q105161351