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Capsicoside C

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 78a47342-decd-4944-89b3-cb612fea238d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
InChI InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3
InChI Key CKNKYVMVZPUAOQ-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88O25
Molecular Weight 1113.20 g/mol
Exact Mass 1112.56146829 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -4.33
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 17

Synonyms

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CHEBI:192888
DTXSID401317791
160219-66-9
2-[4-[16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Capsicoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5474 54.74%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8682 86.82%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7367 73.67%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.9587 95.87%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.8946 89.46%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9208 92.08%
CYP2C8 inhibition + 0.6499 64.99%
CYP inhibitory promiscuity - 0.9656 96.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.6918 69.18%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.9078 90.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8264 82.64%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8635 86.35%
skin sensitisation - 0.9353 93.53%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9160 91.60%
Acute Oral Toxicity (c) I 0.6939 69.39%
Estrogen receptor binding + 0.8568 85.68%
Androgen receptor binding + 0.7148 71.48%
Thyroid receptor binding - 0.4940 49.40%
Glucocorticoid receptor binding + 0.6360 63.60%
Aromatase binding + 0.6630 66.30%
PPAR gamma + 0.7795 77.95%
Honey bee toxicity - 0.5540 55.40%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.3911 39.11%

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 98.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.75% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.36% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 93.54% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 93.35% 98.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.29% 92.86%
CHEMBL204 P00734 Thrombin 92.77% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 92.47% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.74% 98.05%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 90.80% 92.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.76% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 90.61% 93.18%
CHEMBL4302 P08183 P-glycoprotein 1 90.60% 92.98%
CHEMBL233 P35372 Mu opioid receptor 90.42% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.55% 94.45%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.93% 95.36%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.43% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.87% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.84% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.51% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.50% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 86.82% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.34% 96.43%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.77% 97.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.27% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.71% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.65% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.95% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 82.59% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 81.41% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.11% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.03% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.80% 91.03%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.59% 99.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.46% 96.47%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.35% 98.46%

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.
Agave utahensis
Capsicum annuum

Cross-Links

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PubChem 75225104
LOTUS LTS0028725
wikiData Q104962559