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2-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-[[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

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 7b665079-9b55-4fe0-92ac-44418a52c460
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-[[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)CO)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)CO)O
InChI InChI=1S/C44H72O17/c1-19(16-45)8-13-44(54)20(2)30-27(61-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-36(53)38(60-39-35(52)33(50)31(48)21(3)55-39)37(29(18-47)58-41)59-40-34(51)32(49)28(17-46)57-40/h6,19-21,23-41,45-54H,7-18H2,1-5H3
InChI Key YEIKBVZFYAYIGL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H72O17
Molecular Weight 873.00 g/mol
Exact Mass 872.47695082 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-[[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

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 - 0.8911 89.11%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8916 89.16%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7750 77.50%
P-glycoprotein inhibitior + 0.7310 73.10%
P-glycoprotein substrate + 0.6551 65.51%
CYP3A4 substrate + 0.7454 74.54%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
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 + 0.6890 68.90%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9133 91.33%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7797 77.97%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9143 91.43%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8521 85.21%
Androgen receptor binding + 0.6782 67.82%
Thyroid receptor binding - 0.5830 58.30%
Glucocorticoid receptor binding - 0.4812 48.12%
Aromatase binding + 0.6736 67.36%
PPAR gamma + 0.7412 74.12%
Honey bee toxicity - 0.6368 63.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
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 98.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.37% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.61% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.67% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.10% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.10% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.75% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.65% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.39% 97.25%
CHEMBL2581 P07339 Cathepsin D 88.97% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.55% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.55% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.33% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.40% 92.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.30% 94.00%
CHEMBL237 P41145 Kappa opioid receptor 83.11% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.66% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.54% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.42% 98.46%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.78% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 81.74% 94.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.73% 98.05%
CHEMBL2996 Q05655 Protein kinase C delta 81.34% 97.79%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.90% 94.08%

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.
Paris polyphylla

Cross-Links

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PubChem 163031050
LOTUS LTS0191181
wikiData Q105347267