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Moniloside C

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 dccbf350-729a-4095-a0a1-90670849e9ac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,4R,5S,6R,8R,9S,10R,13R,14S,15R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,6,15-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H58O9/c1-16(2)21(34)8-7-17(3)20-14-23(36)26-18-13-22(35)27-29(39)25(42-31-30(40-6)28(38)24(37)15-41-31)10-12-32(27,4)19(18)9-11-33(20,26)5/h16-31,34-39H,7-15H2,1-6H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-/m1/s1
InChI Key LZBNPNPCWANRFX-XXLHBMOLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H58O9
Molecular Weight 598.80 g/mol
Exact Mass 598.40808342 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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(3S,4R,5S,6R,8R,9S,10R,13R,14S,15R,17R)-3-((2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-((2R,5S)-5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-4,6,15-triol
(3S,4R,5S,6R,8R,9S,10R,13R,14S,15R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,6,15-triol
(3S,4R,6R,8R,10R,13R,15R,17R)-3-((2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-((2R,5S)-5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-4,6,15-triol
(3S,4R,6R,8R,10R,13R,15R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,6,15-triol
RefChem:159504
CHEMBL507434

2D Structure

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2D Structure of Moniloside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6828 68.28%
Caco-2 - 0.8446 84.46%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6940 69.40%
OATP2B1 inhibitior - 0.5834 58.34%
OATP1B1 inhibitior + 0.8760 87.60%
OATP1B3 inhibitior + 0.8940 89.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8292 82.92%
BSEP inhibitior - 0.9157 91.57%
P-glycoprotein inhibitior + 0.6218 62.18%
P-glycoprotein substrate + 0.5655 56.55%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition - 0.9106 91.06%
CYP2C9 inhibition - 0.8201 82.01%
CYP2C19 inhibition - 0.8629 86.29%
CYP2D6 inhibition - 0.9557 95.57%
CYP1A2 inhibition - 0.8412 84.12%
CYP2C8 inhibition - 0.5791 57.91%
CYP inhibitory promiscuity - 0.9547 95.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7294 72.94%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.6924 69.24%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4500 45.00%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5981 59.81%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9354 93.54%
Acute Oral Toxicity (c) I 0.4591 45.91%
Estrogen receptor binding + 0.6231 62.31%
Androgen receptor binding + 0.6644 66.44%
Thyroid receptor binding - 0.5704 57.04%
Glucocorticoid receptor binding + 0.5471 54.71%
Aromatase binding + 0.6068 60.68%
PPAR gamma + 0.5711 57.11%
Honey bee toxicity - 0.6025 60.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8307 83.07%

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 98.86% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.86% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.61% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.72% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.17% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.36% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.35% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.34% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.24% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.64% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 91.11% 98.10%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.68% 95.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.84% 85.14%
CHEMBL204 P00734 Thrombin 87.81% 96.01%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.71% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.49% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.40% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.66% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.56% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.93% 97.14%
CHEMBL1871 P10275 Androgen Receptor 83.68% 96.43%
CHEMBL233 P35372 Mu opioid receptor 83.57% 97.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.84% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 82.50% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.42% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 81.41% 93.18%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.05% 92.78%
CHEMBL230 P35354 Cyclooxygenase-2 80.85% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.52% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.31% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.11% 99.17%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.08% 95.00%

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 44575902
LOTUS LTS0161109
wikiData Q105159755