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(9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-ene-10,19-dione

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 ef2efa29-2cbf-4270-a69d-ccf7b108e236
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-ene-10,19-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H76O23/c1-18(14-64-45-41(62)37(58)36(57)30(13-50)70-45)5-6-28-19(2)33-29(69-28)11-23-21-10-25(51)24-9-20(7-8-48(24,3)22(21)12-32(54)49(23,33)4)68-47-42(63)38(59)43(72-46-40(61)35(56)27(53)16-66-46)31(71-47)17-67-44-39(60)34(55)26(52)15-65-44/h18,20-24,26-27,29-31,33-47,50,52-53,55-63H,5-17H2,1-4H3/t18-,20+,21?,22?,23?,24-,26-,27+,29?,30-,31-,33?,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
InChI Key OUXMFGJJYLHMKI-SBPFCYASSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O23
Molecular Weight 1033.10 g/mol
Exact Mass 1032.47773867 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP -4.40
Atomic LogP (AlogP) -3.37
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9S,13R,16S,18S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-ene-10,19-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7436 74.36%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8177 81.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5521 55.21%
BSEP inhibitior + 0.8729 87.29%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.7122 71.22%
CYP3A4 substrate + 0.7490 74.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8535 85.35%
CYP3A4 inhibition - 0.8590 85.90%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.9338 93.38%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9172 91.72%
CYP2C8 inhibition + 0.6911 69.11%
CYP inhibitory promiscuity - 0.9553 95.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5518 55.18%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9034 90.34%
Skin irritation + 0.5495 54.95%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.6739 67.39%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9322 93.22%
Acute Oral Toxicity (c) I 0.6851 68.51%
Estrogen receptor binding + 0.8359 83.59%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding + 0.5217 52.17%
Glucocorticoid receptor binding + 0.7239 72.39%
Aromatase binding + 0.6659 66.59%
PPAR gamma + 0.7722 77.22%
Honey bee toxicity - 0.6055 60.55%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9536 95.36%

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 97.11% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.06% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.65% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.67% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 93.52% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 93.12% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.06% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.40% 96.47%
CHEMBL2581 P07339 Cathepsin D 89.91% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 89.90% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.41% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.32% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 88.10% 92.98%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.87% 93.04%
CHEMBL325 Q13547 Histone deacetylase 1 87.87% 95.92%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.45% 96.37%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.58% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.65% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.23% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.19% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.17% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.90% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.82% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.72% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.56% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.53% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.80% 95.56%
CHEMBL204 P00734 Thrombin 82.73% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.27% 85.14%
CHEMBL5028 O14672 ADAM10 82.09% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 82.08% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.90% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 81.87% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 81.74% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.55% 95.58%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.52% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.33% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.62% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.14% 96.21%

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 23304295
NPASS NPC54490