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Capsoside A

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 59ed45df-1de4-497f-89d3-6de63918a9dd
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > 3-O-beta-D-digalactosyl-sn-glycerols
IUPAC Name [(2S)-2-[(Z)-hex-3-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CC=CCC
SMILES (Isomeric) CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)C/C=C\CC
InChI InChI=1S/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h6,13,21-23,26-34,37-42H,3-5,7-12,14-20H2,1-2H3/b13-6-/t21-,22-,23-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
InChI Key WMXPZMBCAXYUAO-OVAVGRNBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H58O15
Molecular Weight 694.80 g/mol
Exact Mass 694.37757114 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.36
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 23

Synonyms

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CHEBI:180810
[(2S)-2-[(Z)-hex-3-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate

2D Structure

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2D Structure of Capsoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7132 71.32%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8693 86.93%
OATP2B1 inhibitior - 0.7214 72.14%
OATP1B1 inhibitior + 0.8070 80.70%
OATP1B3 inhibitior + 0.8729 87.29%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6703 67.03%
P-glycoprotein inhibitior + 0.6158 61.58%
P-glycoprotein substrate - 0.6827 68.27%
CYP3A4 substrate + 0.6401 64.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.6581 65.81%
CYP2C9 inhibition - 0.9063 90.63%
CYP2C19 inhibition - 0.8214 82.14%
CYP2D6 inhibition - 0.9174 91.74%
CYP1A2 inhibition - 0.8886 88.86%
CYP2C8 inhibition - 0.5917 59.17%
CYP inhibitory promiscuity - 0.9371 93.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7486 74.86%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.7817 78.17%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7476 74.76%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6449 64.49%
skin sensitisation - 0.9343 93.43%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.5908 59.08%
Acute Oral Toxicity (c) III 0.6197 61.97%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding - 0.6364 63.64%
Thyroid receptor binding - 0.6527 65.27%
Glucocorticoid receptor binding - 0.6373 63.73%
Aromatase binding + 0.5607 56.07%
PPAR gamma + 0.5653 56.53%
Honey bee toxicity - 0.8392 83.92%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6584 65.84%
Fish aquatic toxicity + 0.9599 95.99%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.39% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.32% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 96.11% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.11% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.99% 97.29%
CHEMBL299 P17252 Protein kinase C alpha 90.98% 98.03%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.39% 83.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.16% 96.61%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.51% 92.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.32% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.39% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.15% 95.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.91% 92.32%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.70% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.50% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.54% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.08% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.69% 82.50%
CHEMBL2996 Q05655 Protein kinase C delta 84.57% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.38% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.88% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.80% 91.81%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.51% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.89% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.19% 94.33%

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.
Capsicum annuum

Cross-Links

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PubChem 10508871
LOTUS LTS0272119
wikiData Q105308906