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Moniloside F

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 2719de31-684d-465f-968f-bce280de6561
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-[(E,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-methylhept-3-en-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/C40H68O15/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/h7-8,18-37,41-50H,9-17H2,1-6H3/b8-7+/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 YYDPBGAXHANHKL-SOAGOMNASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O15
Molecular Weight 789.00 g/mol
Exact Mass 788.45582146 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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CHEMBL451061

2D Structure

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2D Structure of Moniloside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6166 61.66%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6945 69.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8610 86.10%
OATP1B3 inhibitior + 0.8798 87.98%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6375 63.75%
P-glycoprotein inhibitior + 0.7188 71.88%
P-glycoprotein substrate + 0.6848 68.48%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.9653 96.53%
CYP2C9 inhibition - 0.8877 88.77%
CYP2C19 inhibition - 0.8750 87.50%
CYP2D6 inhibition - 0.9523 95.23%
CYP1A2 inhibition - 0.9234 92.34%
CYP2C8 inhibition + 0.6615 66.15%
CYP inhibitory promiscuity - 0.9620 96.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6465 64.65%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.6883 68.83%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7739 77.39%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6383 63.83%
skin sensitisation - 0.9036 90.36%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8926 89.26%
Acute Oral Toxicity (c) I 0.6044 60.44%
Estrogen receptor binding + 0.7941 79.41%
Androgen receptor binding + 0.6701 67.01%
Thyroid receptor binding - 0.5430 54.30%
Glucocorticoid receptor binding + 0.6248 62.48%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.7350 73.50%
Honey bee toxicity - 0.6807 68.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8804 88.04%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL204 P00734 Thrombin 97.71% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.58% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.97% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.40% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.25% 92.88%
CHEMBL2581 P07339 Cathepsin D 92.62% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.30% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.49% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 90.06% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.71% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.26% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 87.91% 92.98%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.82% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.43% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 86.37% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.21% 97.28%
CHEMBL206 P03372 Estrogen receptor alpha 85.19% 97.64%
CHEMBL3820 P35557 Hexokinase type IV 85.12% 91.96%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.08% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.72% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.43% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.99% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 82.89% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 82.76% 93.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.76% 97.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.57% 92.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.47% 95.36%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.26% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.13% 92.78%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.11% 96.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.85% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.74% 96.61%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.63% 95.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.53% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.61% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.44% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.27% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.24% 89.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.23% 92.38%
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.
There are no matching plants.

Cross-Links

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PubChem 44575905
LOTUS LTS0138703
wikiData Q105368478