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[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-[3-[[(2S,3S)-3-but-3-enyloxiran-2-yl]methyl]but-3-enyl]oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-23,27,31-trienyl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl] hydrogen sulfate

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 3ebaf995-c853-438d-b611-daf867fce514
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-[3-[[(2S,3S)-3-but-3-enyloxiran-2-yl]methyl]but-3-enyl]oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-23,27,31-trienyl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H110O20S/c1-6-7-33-55-58(82-55)37-45(4)35-36-56-54(81-56)34-20-14-12-10-8-9-11-13-17-24-43(2)26-21-27-44(3)25-18-15-16-19-28-47(68)29-22-30-49(80-65-63(76)62(75)61(74)60(42-66)84-65)39-48(69)40-52(72)50(70)31-23-32-51(71)57-41-53(73)64(85-86(77,78)79)59(83-57)38-46(5)67/h6,8,10,13,17,21,26,43-44,46,48-51,53-67,69-71,73-76H,1,4,7,9,11-12,14-16,18-20,22-25,27-42H2,2-3,5H3,(H,77,78,79)/b10-8+,17-13+,26-21+/t43-,44+,46-,48+,49+,50+,51+,53-,54+,55+,56+,57-,58+,59-,60-,61-,62+,63-,64+,65-/m1/s1
InChI Key YSGAGYBVRVQTFQ-JUTFJHNHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C65H110O20S
Molecular Weight 1243.60 g/mol
Exact Mass 1242.73111707 g/mol
Topological Polar Surface Area (TPSA) 341.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 7.62
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 49

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-[3-[[(2S,3S)-3-but-3-enyloxiran-2-yl]methyl]but-3-enyl]oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-23,27,31-trienyl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5800 58.00%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5868 58.68%
OATP2B1 inhibitior - 0.8662 86.62%
OATP1B1 inhibitior + 0.8066 80.66%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.9851 98.51%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.8092 80.92%
CYP3A4 substrate + 0.7513 75.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition - 0.6352 63.52%
CYP2C9 inhibition - 0.7277 72.77%
CYP2C19 inhibition - 0.6870 68.70%
CYP2D6 inhibition - 0.8627 86.27%
CYP1A2 inhibition - 0.7118 71.18%
CYP2C8 inhibition + 0.8037 80.37%
CYP inhibitory promiscuity - 0.9447 94.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.6202 62.02%
Eye corrosion - 0.9741 97.41%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.7516 75.16%
Skin corrosion - 0.9043 90.43%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8485 84.85%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5952 59.52%
skin sensitisation - 0.8162 81.62%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7061 70.61%
Acute Oral Toxicity (c) III 0.5976 59.76%
Estrogen receptor binding + 0.8210 82.10%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding + 0.5465 54.65%
Glucocorticoid receptor binding + 0.7033 70.33%
Aromatase binding + 0.5286 52.86%
PPAR gamma + 0.7810 78.10%
Honey bee toxicity - 0.6002 60.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5569 55.69%
Fish aquatic toxicity + 0.9911 99.11%

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
CHEMBL220 P22303 Acetylcholinesterase 99.52% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.92% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.91% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.50% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 96.20% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.35% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 95.10% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.33% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.26% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 94.25% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 93.65% 92.50%
CHEMBL325 Q13547 Histone deacetylase 1 93.08% 95.92%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.99% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.44% 93.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.79% 97.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 91.67% 92.32%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL1829 O15379 Histone deacetylase 3 90.79% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.26% 89.44%
CHEMBL3401 O75469 Pregnane X receptor 90.17% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.13% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.67% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.38% 97.21%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.27% 85.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.08% 94.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.43% 85.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.23% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.14% 95.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 87.93% 92.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.37% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.96% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.85% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.14% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 86.00% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.36% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.29% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.78% 89.67%
CHEMBL2514 O95665 Neurotensin receptor 2 84.77% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.75% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.64% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.86% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.59% 96.95%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.87% 94.97%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.29% 82.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.52% 90.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.90% 97.50%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.53% 95.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.36% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.11% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163106778
LOTUS LTS0036196
wikiData Q105359588