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Melongoside O

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 c21ae1d6-372c-4ad3-b711-9ad4e23bb4ba
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3
InChI Key BEYZWBAAOITTJU-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O19
Molecular Weight 919.10 g/mol
Exact Mass 918.48243013 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.86
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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CHEBI:189945
2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Melongoside O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8849 88.49%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 0.8711 87.11%
OATP1B1 inhibitior + 0.8880 88.80%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5834 58.34%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.6445 64.45%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.6856 68.56%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9086 90.86%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8212 82.12%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8283 82.83%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8317 83.17%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8400 84.00%
Androgen receptor binding + 0.6912 69.12%
Thyroid receptor binding - 0.5270 52.70%
Glucocorticoid receptor binding + 0.6111 61.11%
Aromatase binding + 0.6656 66.56%
PPAR gamma + 0.7529 75.29%
Honey bee toxicity - 0.6308 63.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9176 91.76%

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 98.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.21% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.90% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.70% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.45% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.02% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.00% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.77% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.15% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.83% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.32% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 85.83% 93.18%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.48% 94.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.42% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.20% 94.23%
CHEMBL2996 Q05655 Protein kinase C delta 83.56% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.22% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 82.84% 92.50%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.27% 87.38%
CHEMBL242 Q92731 Estrogen receptor beta 82.18% 98.35%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.06% 98.46%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.22% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 80.09% 98.10%

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.
Solanum melongena

Cross-Links

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PubChem 131750948
LOTUS LTS0043774
wikiData Q104933791