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Charantoside Ii

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 fa938c7f-07a4-4580-9b9c-59817b74092e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H62O9/c1-21(2)18-23(43-8)19-22(3)24-12-14-36(7)26-13-15-38-27(37(26,33(44-9)47-38)17-16-35(24,36)6)10-11-28(34(38,4)5)46-32-31(42)30(41)29(40)25(20-39)45-32/h13,15,18,22-33,39-42H,10-12,14,16-17,19-20H2,1-9H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,35-,36+,37+,38-/m1/s1
InChI Key YDOSNHSZOCLBFE-HGJRUNHKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62O9
Molecular Weight 662.90 g/mol
Exact Mass 662.43938355 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(((1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-((2R,4R)-4-methoxy-6-methylhept-5-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo(10.5.2.01,13.04,12.05,9)nonadec-2-en-16-yl)oxy)oxane-3,4,5-triol
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
RefChem:125022
951646-18-7
CHEMBL255021

2D Structure

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2D Structure of Charantoside Ii

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7698 76.98%
Caco-2 - 0.8456 84.56%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7386 73.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8307 83.07%
OATP1B3 inhibitior + 0.8938 89.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6497 64.97%
P-glycoprotein inhibitior + 0.7866 78.66%
P-glycoprotein substrate + 0.5645 56.45%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9258 92.58%
CYP2C9 inhibition - 0.7585 75.85%
CYP2C19 inhibition - 0.8413 84.13%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.8401 84.01%
CYP2C8 inhibition + 0.7009 70.09%
CYP inhibitory promiscuity - 0.8535 85.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6188 61.88%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.6393 63.93%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7505 75.05%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6378 63.78%
skin sensitisation - 0.8906 89.06%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7585 75.85%
Acute Oral Toxicity (c) I 0.4119 41.19%
Estrogen receptor binding + 0.6073 60.73%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding - 0.5214 52.14%
Glucocorticoid receptor binding + 0.7084 70.84%
Aromatase binding + 0.6958 69.58%
PPAR gamma + 0.6744 67.44%
Honey bee toxicity - 0.6067 60.67%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9376 93.76%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.56% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.03% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 88.99% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.03% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.85% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.03% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.50% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.73% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.03% 95.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.45% 97.31%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.03% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.93% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.88% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.07% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.01% 97.28%
CHEMBL268 P43235 Cathepsin K 82.79% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.57% 100.00%
CHEMBL3837 P07711 Cathepsin L 81.99% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.60% 95.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.37% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.24% 86.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.12% 98.05%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.89% 89.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.69% 95.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.47% 100.00%

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.
Momordica charantia

Cross-Links

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PubChem 23626168
LOTUS LTS0250252
wikiData Q105346879