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Chinenoside I

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ae2435ce-3b61-4f2e-9e0d-d8eaa8504599
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3
InChI Key JLPOKVNPMNEDMF-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O23
Molecular Weight 1037.10 g/mol
Exact Mass 1036.50903879 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -3.50
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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CHEBI:192060
DTXSID901100115
123941-66-2
16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
Furostan-6-one, 3-[(O-alpha-L-arabinopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->4)]-beta-D-glucopyranosyl)oxy]-26-(beta-D-glucopyranosyloxy)-22-hydroxy-, (3beta,5alpha,25R)-

2D Structure

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2D Structure of Chinenoside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5734 57.34%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7299 72.99%
OATP2B1 inhibitior - 0.8737 87.37%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7907 79.07%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.6736 67.36%
CYP3A4 substrate + 0.7549 75.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9265 92.65%
CYP2C9 inhibition - 0.9261 92.61%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.6665 66.65%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6417 64.17%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.6168 61.68%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6926 69.26%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7158 71.58%
skin sensitisation - 0.9422 94.22%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9004 90.04%
Acute Oral Toxicity (c) I 0.7641 76.41%
Estrogen receptor binding + 0.8548 85.48%
Androgen receptor binding + 0.6908 69.08%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6956 69.56%
Aromatase binding + 0.6804 68.04%
PPAR gamma + 0.7806 78.06%
Honey bee toxicity - 0.6016 60.16%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8173 81.73%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.14% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.19% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.80% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.47% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.53% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.07% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.17% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 90.89% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.53% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 89.96% 93.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.03% 92.86%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.63% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.29% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.99% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.14% 93.04%
CHEMBL3837 P07711 Cathepsin L 87.09% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 86.83% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.76% 97.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.68% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.05% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.60% 96.90%
CHEMBL220 P22303 Acetylcholinesterase 85.59% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.32% 97.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.44% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.38% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.06% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.05% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.64% 95.89%
CHEMBL1871 P10275 Androgen Receptor 83.29% 96.43%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 83.03% 87.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.60% 95.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.83% 95.58%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.67% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 80.98% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.69% 92.62%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.17% 92.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Allium chinense

Cross-Links

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PubChem 73817575
LOTUS LTS0253432
wikiData Q105130988