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Ypsilandroside C

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 77cd7890-228f-4730-84a3-01ad53620c07
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4R)-4-hydroxy-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-(hydroxymethyl)oxolan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60O13/c1-19-28(41)29(42)30(43)32(48-19)50-31-33(46-18-36(31,44)17-40)49-23-8-10-34(3)22(13-23)5-6-24-25(34)9-11-35(4)26(24)14-27-38(35,45)20(2)37(51-27)12-7-21(15-39)16-47-37/h5,19-21,23-33,39-45H,6-18H2,1-4H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+/m0/s1
InChI Key PBYGOLILLXEUAY-MXTLGUIDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O13
Molecular Weight 724.90 g/mol
Exact Mass 724.40339196 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ypsilandroside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 0.7361 73.61%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7912 79.12%
P-glycoprotein inhibitior + 0.7202 72.02%
P-glycoprotein substrate + 0.7376 73.76%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.8452 84.52%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9257 92.57%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6656 66.56%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.7877 78.77%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding - 0.5985 59.85%
Glucocorticoid receptor binding + 0.5725 57.25%
Aromatase binding + 0.6910 69.10%
PPAR gamma + 0.6832 68.32%
Honey bee toxicity - 0.6678 66.78%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9176 91.76%

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 98.30% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.05% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.10% 97.09%
CHEMBL240 Q12809 HERG 96.07% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.06% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 94.96% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.31% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.80% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.64% 97.53%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.07% 91.07%
CHEMBL2581 P07339 Cathepsin D 89.43% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.93% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.77% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.12% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 87.37% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.21% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.32% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.23% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.08% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.93% 94.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.87% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.73% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.43% 91.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.01% 94.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.66% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.25% 91.03%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.67% 90.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.65% 96.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.68% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.08% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 44481251
LOTUS LTS0129031
wikiData Q105205528