PlantaeDB Logo
Login Sign-up

Melongoside P

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

Top
Internal ID b1ac8bfb-b8e9-4a64-94ed-f8186a34ddff
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[3-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3
InChI Key CEWQEUNTBORADC-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

Top
Molecular Formula C51H86O23
Molecular Weight 1067.20 g/mol
Exact Mass 1066.55598899 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.93
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

Top
CHEBI:230099
DTXSID001100156
2-[3-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
98508-45-3
I(2)-D-Glucopyranoside, (3I(2),5I+/-,22I+/-,25R)-26-(I(2)-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-glucopyranosyl-(1a2)]-

2D Structure

Top
2D Structure of Melongoside P

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8840 88.40%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8850 88.50%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.4671 46.71%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.5716 57.16%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6204 62.04%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7878 78.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8264 82.64%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8593 85.93%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8773 87.73%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8321 83.21%
Androgen receptor binding + 0.6402 64.02%
Thyroid receptor binding - 0.5215 52.15%
Glucocorticoid receptor binding + 0.6120 61.20%
Aromatase binding + 0.6612 66.12%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.5811 58.11%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7523 75.23%

Targets

Top

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 98.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.51% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.44% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.88% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 93.18% 98.10%
CHEMBL226 P30542 Adenosine A1 receptor 91.68% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.23% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.65% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 90.63% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.42% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.37% 95.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.95% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.83% 89.05%
CHEMBL233 P35372 Mu opioid receptor 89.31% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.97% 98.46%
CHEMBL220 P22303 Acetylcholinesterase 87.34% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.97% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 86.65% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.45% 93.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.15% 97.31%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.67% 97.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.61% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.99% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 83.49% 97.64%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.50% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.22% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.15% 92.50%
CHEMBL242 Q92731 Estrogen receptor beta 82.08% 98.35%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.03% 92.78%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.63% 96.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.59% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.49% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.47% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.39% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.37% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.31% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.22% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.92% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.08% 91.24%
CHEMBL204 P00734 Thrombin 80.07% 96.01%

Plants that contains it

Top
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.
Solanum melongena

Cross-Links

Top
PubChem 131750951
LOTUS LTS0268638
wikiData Q104956154