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Caminoside 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 912866ae-bed1-4a4f-b803-cacb78b0812e
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
SMILES (Canonical) CCCCCCCCCC(CCCCCCCC(=O)C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)OC(=O)C)OC(=O)CCC)OC4C(C(C(C(O4)C)O)O)O
SMILES (Isomeric) CCCCCCCCC[C@H](CCCCCCCC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@H]([C@H]([C@H]([C@H](O3)C)O)O)O)OC(=O)C)OC(=O)CCC)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O
InChI InChI=1S/C49H86O22/c1-7-9-10-11-12-15-18-22-30(23-19-16-13-14-17-21-26(3)51)66-48-43(39(59)36(56)31(24-50)67-48)70-49-45(71-47-41(61)38(58)35(55)28(5)64-47)44(69-33(53)20-8-2)42(65-29(6)52)32(68-49)25-62-46-40(60)37(57)34(54)27(4)63-46/h27-28,30-32,34-50,54-61H,7-25H2,1-6H3/t27-,28+,30-,31-,32-,34+,35+,36-,37+,38-,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49+/m1/s1
InChI Key XTQWRNIJLVUYJY-ZFMPSFEPSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H86O22
Molecular Weight 1027.20 g/mol
Exact Mass 1026.56107437 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.08
H-Bond Acceptor 22
H-Bond Donor 9
Rotatable Bonds 30

Synonyms

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CHEBI:65570
((2S,3R,4S,5R,6R)-5-acetyloxy-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-((10R)-2-oxononadecan-10-yl)oxyoxan-3-yl)oxy-3-((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-4-yl) butanoate
[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(10R)-2-oxononadecan-10-yl]oxyoxan-3-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
RefChem:917952
((2S,3R,4S,5R,6R)-5-acetyloxy-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl)oxy-3-((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-4-yl) butanoate
477219-16-2
(10R)-2-oxononadecan-10-yl 6-deoxy-alpha-L-glucopyranosyl-(1->2)-[6-deoxy-beta-D-talopyranosyl-(1->6)]-4-O-acetyl-3-O-butyryl-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
caminosides A
CHEMBL502428
Q27134025

2D Structure

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2D Structure of Caminoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7800 78.00%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8585 85.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.8605 86.05%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.7275 72.75%
P-glycoprotein substrate + 0.5842 58.42%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8869 88.69%
CYP3A4 inhibition - 0.6586 65.86%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.8314 83.14%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.8927 89.27%
CYP2C8 inhibition + 0.5057 50.57%
CYP inhibitory promiscuity - 0.9610 96.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7252 72.52%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.8212 82.12%
Skin corrosion - 0.9658 96.58%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6917 69.17%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9476 94.76%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6155 61.55%
Acute Oral Toxicity (c) III 0.6023 60.23%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5688 56.88%
Glucocorticoid receptor binding + 0.6481 64.81%
Aromatase binding + 0.6111 61.11%
PPAR gamma + 0.7096 70.96%
Honey bee toxicity - 0.7278 72.78%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6409 64.09%
Fish aquatic toxicity + 0.9094 90.94%

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 98.03% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 97.07% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.37% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.56% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.59% 85.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.54% 97.36%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.50% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 90.31% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 89.92% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.47% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.74% 89.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.88% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.79% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.55% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.65% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.44% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 86.08% 98.03%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.93% 83.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.74% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.24% 94.80%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.22% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.66% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.82% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.73% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.81% 92.32%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.60% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.00% 98.75%
CHEMBL1907 P15144 Aminopeptidase N 80.92% 93.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.11% 96.90%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.00% 91.81%

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.
There are no matching plants.

Cross-Links

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PubChem 21777925
LOTUS LTS0135156
wikiData Q27134025