Cumingianoside Q

Details

• Internal ID: f08313b6-62f3-4b8b-bd31-e62060e66aec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• InChI: InChI=1S/C40H68O12/c1-20(17-25(43)34(47)37(6,7)48)23-13-16-39(9)24(23)11-12-27-38(8)15-14-29(50-22(3)42)36(4,5)28(38)18-30(40(27,39)10)52-35-33(46)32(45)31(44)26(51-35)19-49-21(2)41/h20,23-35,43-48H,11-19H2,1-10H3/t20-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38-,39-,40+/m1/s1
• InChI Key: NEMINBFYERXCCX-NULFYWCDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₁₂
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.47107760 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7316	73.16%
Caco-2	-	0.8765	87.65%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8287	82.87%
OATP2B1 inhibitior	-	0.8686	86.86%
OATP1B1 inhibitior	+	0.7997	79.97%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7542	75.42%
BSEP inhibitior	-	0.5808	58.08%
P-glycoprotein inhibitior	+	0.7725	77.25%
P-glycoprotein substrate	-	0.5411	54.11%
CYP3A4 substrate	+	0.7430	74.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	-	0.8530	85.30%
CYP2C19 inhibition	-	0.8970	89.70%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.8672	86.72%
CYP2C8 inhibition	+	0.6374	63.74%
CYP inhibitory promiscuity	-	0.9716	97.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7436	74.36%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9124	91.24%
Skin irritation	-	0.6129	61.29%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4503	45.03%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6745	67.45%
skin sensitisation	-	0.9322	93.22%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8546	85.46%
Acute Oral Toxicity (c)	III	0.3887	38.87%
Estrogen receptor binding	+	0.7027	70.27%
Androgen receptor binding	+	0.7204	72.04%
Thyroid receptor binding	-	0.6007	60.07%
Glucocorticoid receptor binding	+	0.6770	67.70%
Aromatase binding	+	0.7106	71.06%
PPAR gamma	+	0.7205	72.05%
Honey bee toxicity	-	0.6066	60.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9540	95.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.85%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.70%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.21%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.86%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.63%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.57%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.44%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	88.17%	97.79%
CHEMBL5028	O14672	ADAM10	88.05%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.81%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.45%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.34%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.91%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.89%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.44%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.92%	97.14%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.48%	92.78%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.14%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.98%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.31%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.70%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.62%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.61%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.04%	96.90%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.03%	82.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.47%	95.58%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.39%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.22%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.14%	97.29%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.88%	96.77%

Plants that contains it

• Epicharis cumingiana

Cross-Links

• PubChem: 102062689
• LOTUS: LTS0021282
• wikiData: Q105178052