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Cucumarioside A3-3

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 5fe5e075-043b-4855-99a8-71c4faa82c5c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
IUPAC Name [(3R,4R,5R,6S)-6-[[(3S,5R,8S,10S,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O30S2/c1-21(55)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)78-48-43(35(60)29(19-73-48)83-85(68,69)70)82-49-44(81-45-36(61)32(57)26(56)18-72-45)37(62)40(22(2)75-49)79-47-39(64)42(34(59)28(77-47)20-74-84(65,66)67)80-46-38(63)41(71-8)33(58)27(17-54)76-46/h12,22-23,25-49,54,56-64H,9-11,13-20H2,1-8H3,(H,65,66,67)(H,68,69,70)/t22-,23-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,51-,52-,53+/m1/s1
InChI Key DEGIZHZCSKUBCN-FJJOPCRESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O30S2
Molecular Weight 1267.40 g/mol
Exact Mass 1266.4645337 g/mol
Topological Polar Surface Area (TPSA) 465.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -2.72
H-Bond Acceptor 28
H-Bond Donor 12
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cucumarioside A3-3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8472 84.72%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5517 55.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7942 79.42%
OATP1B3 inhibitior + 0.9198 91.98%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9403 94.03%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.7091 70.91%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition - 0.8094 80.94%
CYP2C9 inhibition - 0.7448 74.48%
CYP2C19 inhibition - 0.7177 71.77%
CYP2D6 inhibition - 0.8694 86.94%
CYP1A2 inhibition - 0.7455 74.55%
CYP2C8 inhibition + 0.7890 78.90%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5633 56.33%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9111 91.11%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6624 66.24%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.7084 70.84%
skin sensitisation - 0.8438 84.38%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8938 89.38%
Acute Oral Toxicity (c) III 0.5823 58.23%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.7451 74.51%
Thyroid receptor binding + 0.6083 60.83%
Glucocorticoid receptor binding + 0.7679 76.79%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.8251 82.51%
Honey bee toxicity - 0.6221 62.21%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9798 97.98%

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 98.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.53% 92.94%
CHEMBL2581 P07339 Cathepsin D 94.51% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 90.14% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.85% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.60% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.47% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.61% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.21% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.20% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.99% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.52% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.31% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.01% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.86% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 85.84% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.52% 95.50%
CHEMBL5028 O14672 ADAM10 83.69% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.53% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.47% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.94% 89.44%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.69% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.01% 97.14%

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 10942256
LOTUS LTS0148554
wikiData Q104977216