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[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(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,5S,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]-6-(hydroxymethyl)oxan-3-yl] benzoate

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 4a19a369-7fc0-4e3b-95c9-78cee0c9fa6c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(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,5S,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]-6-(hydroxymethyl)oxan-3-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70O18/c1-22(59-44-40(35(53)33(51)31(21-49)63-44)64-41(56)24-9-7-6-8-10-24)27-15-18-47(57)29-12-11-25-19-26(13-16-45(25,3)28(29)14-17-46(27,47)4)61-43-37(55)39(58-5)38(23(2)60-43)65-42-36(54)34(52)32(50)30(20-48)62-42/h6-11,22-23,26-40,42-44,48-55,57H,12-21H2,1-5H3/t22-,23-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45+,46-,47+/m1/s1
InChI Key UFVNMTNWYNSHMU-VICMOGGZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70O18
Molecular Weight 923.00 g/mol
Exact Mass 922.45621538 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(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,5S,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]-6-(hydroxymethyl)oxan-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8215 82.15%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7662 76.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.8475 84.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8991 89.91%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.6735 67.35%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.9035 90.35%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.8913 89.13%
CYP2C8 inhibition + 0.7711 77.11%
CYP inhibitory promiscuity - 0.9466 94.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6046 60.46%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.5865 58.65%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7255 72.55%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7098 70.98%
skin sensitisation - 0.9109 91.09%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9012 90.12%
Acute Oral Toxicity (c) I 0.4662 46.62%
Estrogen receptor binding + 0.8138 81.38%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.5176 51.76%
Glucocorticoid receptor binding + 0.7427 74.27%
Aromatase binding + 0.6068 60.68%
PPAR gamma + 0.8107 81.07%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9431 94.31%

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 98.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.75% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.01% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL5028 O14672 ADAM10 88.73% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.17% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.07% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.06% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.74% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.22% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.53% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 84.65% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.00% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.44% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.19% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.69% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.66% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.76% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.23% 100.00%

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 10510038
LOTUS LTS0199296
wikiData Q105272169