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(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]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 aacc022a-e8a3-4af7-8ba0-33d7756baa78
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H76O21/c1-18(61-41-35(55)33(53)30(50)27(66-41)17-60-40-34(54)31(51)28(48)19(2)62-40)23-11-14-46(58)25-8-7-21-15-22(9-12-44(21,4)24(25)10-13-45(23,46)5)64-43-37(57)39(59-6)38(20(3)63-43)67-42-36(56)32(52)29(49)26(16-47)65-42/h7,18-20,22-43,47-58H,8-17H2,1-6H3/t18-,19+,20-,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+/m1/s1
InChI Key KCTUOOJREOAAPI-JZQWKHFBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O21
Molecular Weight 965.10 g/mol
Exact Mass 964.48790943 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.57
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]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 + 0.6883 68.83%
Caco-2 - 0.8889 88.89%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6871 68.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.8726 87.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6990 69.90%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.6535 65.35%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9630 96.30%
CYP2C9 inhibition - 0.9225 92.25%
CYP2C19 inhibition - 0.9112 91.12%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.9167 91.67%
CYP2C8 inhibition + 0.7008 70.08%
CYP inhibitory promiscuity - 0.9551 95.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.5781 57.81%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7978 79.78%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9142 91.42%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8917 89.17%
Acute Oral Toxicity (c) I 0.4817 48.17%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.7378 73.78%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7052 70.52%
Aromatase binding + 0.6974 69.74%
PPAR gamma + 0.7894 78.94%
Honey bee toxicity - 0.6652 66.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8242 82.42%

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 99.10% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.00% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.02% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.92% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.43% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 90.85% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.59% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.45% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.36% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.35% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.85% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.48% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.18% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.91% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.68% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.28% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.99% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.86% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.06% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162905798
LOTUS LTS0170015
wikiData Q105138937