Cynanoside E

Details

• Internal ID: a84718f5-7ac5-43cb-a972-255ef00b6f65
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (4S,5R,7R,8R,13R,16R,19R,22S)-7,22-dihydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC7=COC8(C7(C(CO8)OC6=O)O)C)C)C)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@]7([C@@H](CO8)OC6=O)O)C)C)C)OC)O
• InChI: InChI=1S/C42H64O16/c1-20-36(44)29(47-6)14-34(52-20)57-38-22(3)54-35(16-31(38)49-8)58-37-21(2)53-33(15-30(37)48-7)55-28-13-23-9-11-25-26(40(23,4)17-27(28)43)12-10-24-18-50-41(5)42(24,46)32(19-51-41)56-39(25)45/h9,18,20-22,25-38,43-44,46H,10-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,40+,41+,42+/m1/s1
• InChI Key: HSJIBYPSTQHJEF-BFVXJHJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₆
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.41943595 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 16
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	-	0.8694	86.94%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8379	83.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9544	95.44%
P-glycoprotein inhibitior	+	0.7555	75.55%
P-glycoprotein substrate	+	0.7577	75.77%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8924	89.24%
CYP3A4 inhibition	-	0.8680	86.80%
CYP2C9 inhibition	-	0.9144	91.44%
CYP2C19 inhibition	-	0.9410	94.10%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8486	84.86%
CYP2C8 inhibition	+	0.5856	58.56%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4327	43.27%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9144	91.44%
Skin irritation	+	0.5684	56.84%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6610	66.10%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5772	57.72%
skin sensitisation	-	0.9054	90.54%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5899	58.99%
Acute Oral Toxicity (c)	I	0.5461	54.61%
Estrogen receptor binding	+	0.8004	80.04%
Androgen receptor binding	+	0.7618	76.18%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7617	76.17%
Aromatase binding	+	0.6789	67.89%
PPAR gamma	+	0.7886	78.86%
Honey bee toxicity	-	0.6004	60.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9511	95.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.57%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.38%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	97.73%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.67%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	92.95%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.11%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.07%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.51%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.74%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.38%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.98%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.94%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.82%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.76%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.68%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.26%	97.33%
CHEMBL1871	P10275	Androgen Receptor	83.58%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.43%	96.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.95%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	82.80%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.06%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.27%	98.95%

Plants that contains it

• Agave cocui
• Campanula hypopolia
• Chasmanthera dependens
• Corydalis pallida
• Crepis czerepanovii
• Cylindropuntia leptocaulis
• Drimia calcarata
• Hemionitis doryopteris
• 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: 11354844
• NPASS: NPC101508
• LOTUS: LTS0023104
• wikiData: Q105033083