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Ophiogenin-3-O-alpha-L-rhaMnopyranosyl(1-->2)[beta-D-xylopyranosyl(1-->3)]-beta-D-glucopyranoside

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 7b7db271-4ad7-4435-8c54-8226892d5fe7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(2,8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70O18/c1-19-8-13-43(56-17-19)21(3)44(54)28(62-43)15-42(53)25-7-6-22-14-23(9-11-40(22,4)24(25)10-12-41(42,44)5)58-39-36(61-38-34(52)32(50)29(47)20(2)57-38)35(31(49)27(16-45)59-39)60-37-33(51)30(48)26(46)18-55-37/h6,19-21,23-39,45-54H,7-18H2,1-5H3
InChI Key XEMVQWDHRXAQNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O18
Molecular Weight 887.00 g/mol
Exact Mass 886.45621538 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.92
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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FT-0775585

2D Structure

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2D Structure of Ophiogenin-3-O-alpha-L-rhaMnopyranosyl(1-->2)[beta-D-xylopyranosyl(1-->3)]-beta-D-glucopyranoside

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 - 0.8880 88.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
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 + 0.8585 85.85%
P-glycoprotein inhibitior + 0.7318 73.18%
P-glycoprotein substrate + 0.6640 66.40%
CYP3A4 substrate + 0.7423 74.23%
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 + 0.7634 76.34%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9113 91.13%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7336 73.36%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6554 65.54%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8284 82.84%
Androgen receptor binding + 0.7629 76.29%
Thyroid receptor binding - 0.5540 55.40%
Glucocorticoid receptor binding - 0.4666 46.66%
Aromatase binding + 0.6674 66.74%
PPAR gamma + 0.7664 76.64%
Honey bee toxicity - 0.6377 63.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.45% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.98% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.89% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.76% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.60% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.19% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.42% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.39% 95.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.75% 97.53%
CHEMBL5255 O00206 Toll-like receptor 4 86.51% 92.50%
CHEMBL2581 P07339 Cathepsin D 85.91% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.00% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.15% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.07% 95.71%
CHEMBL259 P32245 Melanocortin receptor 4 83.77% 95.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.17% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.90% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 81.89% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.56% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.48% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.35% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.71% 93.04%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.61% 91.71%

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.
Ophiopogon japonicus

Cross-Links

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PubChem 73157236
LOTUS LTS0020765
wikiData Q105326441