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(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 b34a7849-e982-4b1e-a97c-68654648eccd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
InChI InChI=1S/C51H86O23/c1-21(19-66-45-40(62)37(59)35(57)30(16-52)69-45)8-13-51(65-5)22(2)33-29(74-51)15-27-25-7-6-23-14-24(9-11-49(23,3)26(25)10-12-50(27,33)4)68-48-44(73-47-41(63)38(60)36(58)31(17-53)70-47)42(64)43(32(18-54)71-48)72-46-39(61)34(56)28(55)20-67-46/h21-48,52-64H,6-20H2,1-5H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1
InChI Key IORKQJSNGKKOKS-LPOWPHITSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H86O23
Molecular Weight 1067.20 g/mol
Exact Mass 1066.55598899 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -2.66
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 - 0.5474 54.74%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8780 87.80%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7558 75.58%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate + 0.6087 60.87%
CYP3A4 substrate + 0.7553 75.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.9587 95.87%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.8946 89.46%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9208 92.08%
CYP2C8 inhibition + 0.6739 67.39%
CYP inhibitory promiscuity - 0.9656 96.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6918 69.18%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.7478 74.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8221 82.21%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.9010 90.10%
skin sensitisation - 0.9353 93.53%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9365 93.65%
Acute Oral Toxicity (c) I 0.6939 69.39%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.6815 68.15%
Thyroid receptor binding - 0.5094 50.94%
Glucocorticoid receptor binding + 0.6381 63.81%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.5668 56.68%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.3911 39.11%

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 98.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.74% 97.09%
CHEMBL233 P35372 Mu opioid receptor 94.22% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.14% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 94.09% 98.10%
CHEMBL204 P00734 Thrombin 94.08% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 93.95% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.76% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.70% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.78% 92.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.26% 89.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.16% 97.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.28% 96.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.22% 95.58%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.05% 95.36%
CHEMBL4302 P08183 P-glycoprotein 1 89.68% 92.98%
CHEMBL4581 P52732 Kinesin-like protein 1 89.66% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.64% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.72% 98.05%
CHEMBL2996 Q05655 Protein kinase C delta 86.58% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.55% 92.94%
CHEMBL1871 P10275 Androgen Receptor 86.05% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.78% 96.77%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.73% 92.38%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.20% 97.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.65% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.37% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.35% 92.88%
CHEMBL206 P03372 Estrogen receptor alpha 83.32% 97.64%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.02% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.20% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.74% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.21% 96.47%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.10% 98.46%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.47% 97.14%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 80.09% 87.38%

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 curillus

Cross-Links

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PubChem 162950785
LOTUS LTS0120348
wikiData Q105116846