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Moniloside E

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 f7b1aa65-6017-4eb2-bf18-c13a72483b97
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H70O15/c1-18(2)20(11-14-52-36-33(49)34(51-6)24(17-54-36)55-37-32(48)29(45)23(43)16-53-37)8-7-19(3)26-30(46)31(47)35-39(26,5)13-10-25-38(4)12-9-21(41)28(44)27(38)22(42)15-40(25,35)50/h18-37,41-50H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36-,37+,38-,39-,40+/m1/s1
InChI Key DNCDLGMBBNFFFX-KVZFDZHNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H70O15
Molecular Weight 791.00 g/mol
Exact Mass 790.47147152 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.34
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-((2R,5R)-5-(2-((2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxyethyl)-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-3,4,6,8,15,16-hexol
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-((2R,5R)-5-(2-((2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxyethyl)-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-3,4,6,8,15,16-hexol
(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
RefChem:159506
CHEMBL504976

2D Structure

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2D Structure of Moniloside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4763 47.63%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6679 66.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.8950 89.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5430 54.30%
P-glycoprotein inhibitior + 0.7249 72.49%
P-glycoprotein substrate + 0.6813 68.13%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.9680 96.80%
CYP2C9 inhibition - 0.8790 87.90%
CYP2C19 inhibition - 0.8772 87.72%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9223 92.23%
CYP2C8 inhibition + 0.6093 60.93%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.7287 72.87%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7065 70.65%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6835 68.35%
skin sensitisation - 0.9169 91.69%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9006 90.06%
Acute Oral Toxicity (c) I 0.5746 57.46%
Estrogen receptor binding + 0.7498 74.98%
Androgen receptor binding + 0.6725 67.25%
Thyroid receptor binding - 0.5866 58.66%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.7011 70.11%
Honey bee toxicity - 0.7137 71.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7639 76.39%

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
CHEMBL204 P00734 Thrombin 96.87% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.58% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.62% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.08% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.16% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 92.61% 92.98%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.51% 92.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.91% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 90.66% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.29% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.03% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 87.69% 83.82%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.66% 97.28%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.17% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.03% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.96% 92.78%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 85.58% 87.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.77% 92.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.74% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.35% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 84.24% 93.18%
CHEMBL1937 Q92769 Histone deacetylase 2 83.75% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.61% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.17% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.15% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.01% 96.47%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.56% 87.16%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.04% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.98% 95.17%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.04% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 44575904
LOTUS LTS0056115
wikiData Q104985469