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charantoside VII

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 0e1fc678-76f8-4c68-bf37-543850c695a8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name (1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one
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=O)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=O)C)C
InChI InChI=1S/C36H54O8/c1-20(2)9-8-10-21(3)22-13-15-34(7)24-14-16-36-25(35(24,31(41)44-36)18-17-33(22,34)6)11-12-26(32(36,4)5)43-30-29(40)28(39)27(38)23(19-37)42-30/h8-9,14,16,21-30,37-40H,1,10-13,15,17-19H2,2-7H3/b9-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,34+,35+,36-/m1/s1
InChI Key SRCUTJGBMBTKOT-CWBTZBRRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H54O8
Molecular Weight 614.80 g/mol
Exact Mass 614.38186868 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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CHEMBL251068

2D Structure

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2D Structure of charantoside VII

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8267 82.67%
Caco-2 - 0.8423 84.23%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8033 80.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8344 83.44%
OATP1B3 inhibitior + 0.8257 82.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6778 67.78%
P-glycoprotein inhibitior + 0.7340 73.40%
P-glycoprotein substrate - 0.5211 52.11%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.8818 88.18%
CYP2C9 inhibition - 0.7161 71.61%
CYP2C19 inhibition - 0.8351 83.51%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.8206 82.06%
CYP2C8 inhibition + 0.6224 62.24%
CYP inhibitory promiscuity - 0.8708 87.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6486 64.86%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.5293 52.93%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7835 78.35%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6558 65.58%
skin sensitisation - 0.8850 88.50%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.5781 57.81%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.6748 67.48%
Androgen receptor binding + 0.7483 74.83%
Thyroid receptor binding - 0.5059 50.59%
Glucocorticoid receptor binding + 0.7376 73.76%
Aromatase binding + 0.6754 67.54%
PPAR gamma + 0.6423 64.23%
Honey bee toxicity - 0.6604 66.04%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9881 98.81%

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 99.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.34% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.45% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.72% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.46% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.68% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.98% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.60% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.39% 97.28%
CHEMBL1937 Q92769 Histone deacetylase 2 84.17% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.45% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.42% 91.24%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.41% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.20% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.14% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.27% 97.14%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 81.08% 97.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.03% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.77% 91.07%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.74% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.50% 97.25%

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 23626324
LOTUS LTS0110420
wikiData Q105258918