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charantoside III

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 a1e972c1-b2c8-4ef5-91e4-2dd687ffade8
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)-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) CC(CC=CC(=C)C)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C
SMILES (Isomeric) C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)C)C
InChI InChI=1S/C36H56O7/c1-21(2)9-8-10-22(3)23-13-15-34(7)25-14-16-36-26(35(25,20-41-36)18-17-33(23,34)6)11-12-27(32(36,4)5)43-31-30(40)29(39)28(38)24(19-37)42-31/h8-9,14,16,22-31,37-40H,1,10-13,15,17-20H2,2-7H3/b9-8+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,33-,34+,35+,36-/m1/s1
InChI Key QFMGCFIFVIVJLB-RWWGMUTBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H56O7
Molecular Weight 600.80 g/mol
Exact Mass 600.40260412 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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CHEMBL409789

2D Structure

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2D Structure of charantoside III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6742 67.42%
Caco-2 - 0.8345 83.45%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7146 71.46%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.8656 86.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6481 64.81%
P-glycoprotein inhibitior + 0.7296 72.96%
P-glycoprotein substrate - 0.5120 51.20%
CYP3A4 substrate + 0.6983 69.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8390 83.90%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.7835 78.35%
CYP2C19 inhibition - 0.8249 82.49%
CYP2D6 inhibition - 0.9279 92.79%
CYP1A2 inhibition - 0.8470 84.70%
CYP2C8 inhibition + 0.6229 62.29%
CYP inhibitory promiscuity - 0.8822 88.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6336 63.36%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.6234 62.34%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6140 61.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8749 87.49%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6386 63.86%
skin sensitisation - 0.8833 88.33%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7732 77.32%
Acute Oral Toxicity (c) III 0.4449 44.49%
Estrogen receptor binding + 0.6431 64.31%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7002 70.02%
Aromatase binding + 0.6730 67.30%
PPAR gamma + 0.6460 64.60%
Honey bee toxicity - 0.6543 65.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9785 97.85%

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 98.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.36% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.64% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.49% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 93.89% 97.47%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.68% 97.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.27% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.96% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.32% 97.28%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.08% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.92% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.66% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.02% 93.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.71% 91.49%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 85.66% 97.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.94% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.63% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.52% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.47% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.07% 96.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.87% 89.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.58% 92.86%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 83.25% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.21% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.62% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.49% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.13% 95.83%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.11% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.90% 98.75%

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 23626169
LOTUS LTS0024950
wikiData Q105219655