cynanoside Q3

Details

• Internal ID: 34df10de-9b11-4f6d-835f-1f91bb917fb9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,4aS,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
• InChI: InChI=1S/C46H70O19/c1-20-26(11-13-57-20)46(54)12-10-27-25(43(46)53)9-8-24-14-30(29(49)18-45(24,27)5)61-35-16-31(55-6)41(22(3)59-35)64-34-15-28(48)40(21(2)58-34)63-36-17-32(56-7)42(23(4)60-36)65-44-39(52)38(51)37(50)33(19-47)62-44/h8,11,13,21-23,25,27-42,44,47-52,54H,9-10,12,14-19H2,1-7H3/t21-,22-,23+,25-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,44+,45+,46+/m1/s1
• InChI Key: NJYMBNNUUWUAIK-BLKMTCTNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₉
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.45113000 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 19
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9352	93.52%
Caco-2	-	0.8725	87.25%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8129	81.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8459	84.59%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9536	95.36%
P-glycoprotein inhibitior	+	0.7450	74.50%
P-glycoprotein substrate	+	0.6940	69.40%
CYP3A4 substrate	+	0.7457	74.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.7865	78.65%
CYP2C9 inhibition	-	0.8853	88.53%
CYP2C19 inhibition	-	0.9110	91.10%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8520	85.20%
CYP2C8 inhibition	+	0.6533	65.33%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5570	55.70%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.6051	60.51%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.6211	62.11%
Human Ether-a-go-go-Related Gene inhibition	+	0.7700	77.00%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6324	63.24%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7592	75.92%
Acute Oral Toxicity (c)	I	0.5609	56.09%
Estrogen receptor binding	+	0.8528	85.28%
Androgen receptor binding	+	0.7422	74.22%
Thyroid receptor binding	+	0.5632	56.32%
Glucocorticoid receptor binding	+	0.8093	80.93%
Aromatase binding	+	0.7199	71.99%
PPAR gamma	+	0.8320	83.20%
Honey bee toxicity	-	0.6135	61.35%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9764	97.64%

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	97.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.68%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.82%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.53%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.09%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.02%	94.00%
CHEMBL4208	P20618	Proteasome component C5	88.70%	90.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.70%	97.33%
CHEMBL220	P22303	Acetylcholinesterase	88.55%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.53%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.91%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.89%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.76%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.50%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.10%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.43%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.28%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	83.84%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.21%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.82%	91.24%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.06%	95.71%

Plants that contains it

• Agave cocui
• Campanula hypopolia
• Chasmanthera dependens
• Corydalis pallida
• Crepis czerepanovii
• Cylindropuntia leptocaulis
• Doryopteris pedata
• Drimia calcarata
• Homalolepis cuneata
• Huperzia selago
• Hymenoxys grandiflora
• Ipomoea corymbosa
• Kielmeyera rubriflora
• Larix lyallii
• Maackia floribunda
• Meliosma simplicifolia subsp. pungens
• Oroxylum indicum
• Osteospermum microcarpum subsp. microcarpum
• Philadelphus coronarius
• Polygala fruticosa
• Pterocarpus macrocarpus
• Scandix pecten-veneris
• Senecio miser
• Sorbaria kirilowii
• Steirodiscus tagetes
• Syzygium levinei
• Thalictrum podocarpum
• Trichilia catigua
• Ventilago madraspatana
• Vincetoxicum atratum

Cross-Links

• PubChem: 25232201
• NPASS: NPC113773
• LOTUS: LTS0222120
• wikiData: Q105180388