Cynanoside H

Details

• Internal ID: c9250013-2f44-4ca4-83b0-81c797ec41c5
• 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,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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(CC2O)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]2O)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/C41H62O16/c1-19-35(44)29(47-6)14-34(51-19)56-36-20(2)52-32(13-26(36)42)57-37-21(3)53-33(15-30(37)48-7)54-28-12-22-8-10-24-25(39(22,4)16-27(28)43)11-9-23-17-49-40(5)41(23,46)31(18-50-40)55-38(24)45/h8,17,19-21,24-37,42-44,46H,9-16,18H2,1-7H3/t19-,20+,21+,24+,25-,26-,27+,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,39-,40-,41-/m0/s1
• InChI Key: JMLUQNLKDNOKLQ-GXSGDHTCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₆
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.40378589 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 16
• H-Bond Donor: 4
• Rotatable Bonds: 8

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	-	0.8768	87.68%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8379	83.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8379	83.79%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9281	92.81%
P-glycoprotein inhibitior	+	0.7501	75.01%
P-glycoprotein substrate	+	0.7716	77.16%
CYP3A4 substrate	+	0.7458	74.58%
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	+	0.6029	60.29%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4327	43.27%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9160	91.60%
Skin irritation	+	0.5684	56.84%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6660	66.60%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5698	56.98%
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	+	0.5914	59.14%
Acute Oral Toxicity (c)	I	0.5461	54.61%
Estrogen receptor binding	+	0.8296	82.96%
Androgen receptor binding	+	0.7596	75.96%
Thyroid receptor binding	-	0.5157	51.57%
Glucocorticoid receptor binding	+	0.7581	75.81%
Aromatase binding	+	0.6844	68.44%
PPAR gamma	+	0.7815	78.15%
Honey bee toxicity	-	0.5966	59.66%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
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	98.70%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.12%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	96.82%	95.00%
CHEMBL4040	P28482	MAP kinase ERK2	95.00%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.25%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.51%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.29%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.27%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.13%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.12%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.89%	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	86.51%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.38%	86.33%
CHEMBL1871	P10275	Androgen Receptor	83.40%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.02%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.56%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.32%	96.95%
CHEMBL1902	P62942	FK506-binding protein 1A	80.18%	97.05%

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: 11205104
• NPASS: NPC265844
• LOTUS: LTS0002224
• wikiData: Q105131515