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Charantoside I

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 9fd8c519-404f-48b8-bf1b-058ba74c84b0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-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/C37H58O8/c1-21(2)10-9-11-22(3)23-14-16-35(7)25-15-17-37-26(36(25,32(42-8)45-37)19-18-34(23,35)6)12-13-27(33(37,4)5)44-31-30(41)29(40)28(39)24(20-38)43-31/h9-10,15,17,22-32,38-41H,1,11-14,16,18-20H2,2-8H3/b10-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,34-,35+,36+,37-/m1/s1
InChI Key XTMJHIYXJLZGJC-CGLOHJMOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O8
Molecular Weight 630.80 g/mol
Exact Mass 630.41316880 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-((2R,4E)-6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo(10.5.2.01,13.04,12.05,9)nonadec-2-en-16-yl)oxy)oxane-3,4,5-triol
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
RefChem:125021
951646-17-6
CHEMBL411796
SCHEMBL30493166

2D Structure

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2D Structure of Charantoside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7504 75.04%
Caco-2 - 0.8432 84.32%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7006 70.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.8828 88.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4914 49.14%
P-glycoprotein inhibitior + 0.7513 75.13%
P-glycoprotein substrate + 0.5463 54.63%
CYP3A4 substrate + 0.7069 70.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8339 83.39%
CYP3A4 inhibition - 0.8949 89.49%
CYP2C9 inhibition - 0.7447 74.47%
CYP2C19 inhibition - 0.8115 81.15%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition + 0.6676 66.76%
CYP inhibitory promiscuity - 0.8615 86.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6423 64.23%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9251 92.51%
Skin irritation - 0.6185 61.85%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6140 61.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8347 83.47%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7335 73.35%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8012 80.12%
Acute Oral Toxicity (c) III 0.4235 42.35%
Estrogen receptor binding + 0.6197 61.97%
Androgen receptor binding + 0.7559 75.59%
Thyroid receptor binding - 0.5194 51.94%
Glucocorticoid receptor binding + 0.6953 69.53%
Aromatase binding + 0.6593 65.93%
PPAR gamma + 0.6678 66.78%
Honey bee toxicity - 0.6260 62.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9676 96.76%

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 99.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.88% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.55% 95.89%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 93.73% 97.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.59% 97.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 91.56% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.16% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.18% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.75% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.99% 92.62%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.70% 97.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.52% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.21% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.62% 95.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.87% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.46% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.73% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.32% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.01% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.61% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.68% 97.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.66% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.44% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.33% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.26% 89.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.13% 97.50%
CHEMBL1977 P11473 Vitamin D receptor 80.74% 99.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.15% 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 23626009
LOTUS LTS0186419
wikiData Q105341663