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[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-16-[(2R,3S,4R,5S)-3-[(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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

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 fa6e1457-17c1-431b-8f46-be4c22957fbb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
IUPAC Name [(2S,4S,5R,6S,9S,12R,13R,16S,18R)-16-[(2R,3S,4R,5S)-3-[(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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H88O30S2/c1-24(2)11-10-16-55(8)46-28(77-25(3)59)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(67)85-55)81-50-45(37(62)32(22-75-50)86-88(71,72)73)84-47-39(64)38(63)42(30(21-58)79-47)82-49-41(66)44(36(61)31(80-49)23-76-87(68,69)70)83-48-40(65)43(74-9)35(60)29(20-57)78-48/h12,26,28-50,57-58,60-66H,1,10-11,13-23H2,2-9H3,(H,68,69,70)(H,71,72,73)/t26-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-,49-,50+,53+,54-,55-,56+/m0/s1
InChI Key XJVGYCLMADNBRR-VLYCKBAFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H88O30S2
Molecular Weight 1305.40 g/mol
Exact Mass 1304.4801837 g/mol
Topological Polar Surface Area (TPSA) 462.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 28
H-Bond Donor 11
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,4S,5R,6S,9S,12R,13R,16S,18R)-16-[(2R,3S,4R,5S)-3-[(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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8385 83.85%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5555 55.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8004 80.04%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9476 94.76%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.7456 74.56%
CYP3A4 substrate + 0.7546 75.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8074 80.74%
CYP2C9 inhibition - 0.7339 73.39%
CYP2C19 inhibition - 0.6980 69.80%
CYP2D6 inhibition - 0.8694 86.94%
CYP1A2 inhibition - 0.7283 72.83%
CYP2C8 inhibition + 0.8037 80.37%
CYP inhibitory promiscuity - 0.8683 86.83%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5402 54.02%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7574 75.74%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7120 71.20%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7092 70.92%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7787 77.87%
Acute Oral Toxicity (c) III 0.5834 58.34%
Estrogen receptor binding + 0.6858 68.58%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.6582 65.82%
Glucocorticoid receptor binding + 0.7900 79.00%
Aromatase binding + 0.6953 69.53%
PPAR gamma + 0.8176 81.76%
Honey bee toxicity - 0.6122 61.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9934 99.34%

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 98.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.81% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 93.58% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 91.53% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.32% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.84% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.53% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.35% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.56% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 88.55% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 88.10% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.68% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.74% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.59% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.19% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.72% 96.77%
CHEMBL4581 P52732 Kinesin-like protein 1 85.18% 93.18%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.15% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.83% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.81% 95.83%
CHEMBL1871 P10275 Androgen Receptor 84.72% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.28% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.25% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.25% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.59% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.13% 90.08%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.10% 85.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.98% 95.89%
CHEMBL5028 O14672 ADAM10 80.58% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.37% 82.69%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.16% 96.00%

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 163106569
LOTUS LTS0188733
wikiData Q105329235