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2-[5-Hydroxy-2-(hydroxymethyl)-6-(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-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-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 f957209d-fa4d-4a7e-9107-d2574bfcf1e4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-2-(hydroxymethyl)-6-(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-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-37(54)39(61-41-36(53)34(51)32(49)28(16-46)58-41)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3
InChI Key NNPYRRGLDWGCKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O17
Molecular Weight 885.00 g/mol
Exact Mass 884.47695082 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.21
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-2-(hydroxymethyl)-6-(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-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-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 + 0.7196 71.96%
Caco-2 - 0.8886 88.86%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8948 89.48%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8785 87.85%
P-glycoprotein inhibitior + 0.7233 72.33%
P-glycoprotein substrate + 0.5094 50.94%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7418 74.18%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.9970 99.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7569 75.69%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9875 98.75%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8364 83.64%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8637 86.37%
Androgen receptor binding + 0.7215 72.15%
Thyroid receptor binding - 0.5924 59.24%
Glucocorticoid receptor binding - 0.4914 49.14%
Aromatase binding + 0.6757 67.57%
PPAR gamma + 0.7352 73.52%
Honey bee toxicity - 0.5787 57.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.84% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.39% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.56% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.86% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.63% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.31% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.67% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.25% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.05% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.89% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.33% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 84.91% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 84.56% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.43% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.10% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.78% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.20% 94.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.19% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.13% 94.00%

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.
Asparagus setaceus

Cross-Links

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PubChem 162956325
LOTUS LTS0031761
wikiData Q105182250