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[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-16-[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-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 1aecf866-c595-40e6-8810-76324ee57178
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,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-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)46-29(78-25(3)58)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)86-55)82-50-45(35(60)28(59)21-75-50)85-47-39(64)38(63)42(30(20-57)79-47)83-49-41(66)44(37(62)32(81-49)23-77-88(71,72)73)84-48-40(65)43(74-9)36(61)31(80-48)22-76-87(68,69)70/h12,26,28-50,57,59-66H,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 NVUVTGYJFXSJQC-CSMPSEKOSA-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 -1.70
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,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-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 + 0.8546 85.46%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5400 54.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8050 80.50%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9554 95.54%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7312 73.12%
CYP3A4 substrate + 0.7535 75.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.7197 71.97%
CYP2C9 inhibition - 0.7308 73.08%
CYP2C19 inhibition - 0.6979 69.79%
CYP2D6 inhibition - 0.8678 86.78%
CYP1A2 inhibition - 0.7302 73.02%
CYP2C8 inhibition + 0.7858 78.58%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5358 53.58%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7500 75.00%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7569 75.69%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7342 73.42%
skin sensitisation - 0.8446 84.46%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7884 78.84%
Acute Oral Toxicity (c) III 0.5801 58.01%
Estrogen receptor binding + 0.6766 67.66%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.7059 70.59%
Glucocorticoid receptor binding + 0.7994 79.94%
Aromatase binding + 0.6818 68.18%
PPAR gamma + 0.8056 80.56%
Honey bee toxicity - 0.6217 62.17%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9905 99.05%

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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.29% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.12% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 93.77% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 92.84% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.56% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.92% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.31% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.29% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.10% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.87% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.15% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.96% 95.83%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.73% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 86.68% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.04% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.03% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 84.60% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.57% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.15% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.73% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.68% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.51% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.24% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.82% 96.61%
CHEMBL4581 P52732 Kinesin-like protein 1 81.63% 93.18%
CHEMBL1871 P10275 Androgen Receptor 81.62% 96.43%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.34% 85.49%
CHEMBL5028 O14672 ADAM10 80.72% 97.50%

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 163105288
LOTUS LTS0144916
wikiData Q105144520