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[(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-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 f23f830d-5e9d-4578-bc42-489b830f611c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
IUPAC Name [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H88O28S/c1-23(2)10-9-15-55(8,84-24(3)60)46-27-18-54(7)26-11-12-32-52(4,5)33(14-16-53(32,6)25(26)13-17-56(46,54)51(70)79-27)80-50-45(42(69)44(30(21-59)77-50)82-48-40(67)37(64)35(62)31(78-48)22-74-85(71,72)73)83-49-41(68)38(65)43(29(20-58)76-49)81-47-39(66)36(63)34(61)28(19-57)75-47/h11,25,27-50,57-59,61-69H,1,9-10,12-22H2,2-8H3,(H,71,72,73)/t25-,27-,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 ODSUVRONQMRUIT-HBQSWWAJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H88O28S
Molecular Weight 1241.30 g/mol
Exact Mass 1240.51828332 g/mol
Topological Polar Surface Area (TPSA) 441.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.34
H-Bond Acceptor 27
H-Bond Donor 13
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-2-[(1S,4R,5R,8S,10R,14S,16S,19R)-8-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9,9,14-tetramethyl-18-oxo-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-19-yl]-6-methylhept-6-en-2-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 + 0.8312 83.12%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5705 57.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior + 0.9209 92.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9576 95.76%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.6394 63.94%
CYP3A4 substrate + 0.7457 74.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.8172 81.72%
CYP2C9 inhibition - 0.7400 74.00%
CYP2C19 inhibition - 0.7074 70.74%
CYP2D6 inhibition - 0.8701 87.01%
CYP1A2 inhibition - 0.7332 73.32%
CYP2C8 inhibition + 0.7678 76.78%
CYP inhibitory promiscuity - 0.8576 85.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5382 53.82%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7482 74.82%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7448 74.48%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8469 84.69%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5993 59.93%
Acute Oral Toxicity (c) III 0.5936 59.36%
Estrogen receptor binding + 0.7242 72.42%
Androgen receptor binding + 0.7586 75.86%
Thyroid receptor binding + 0.6415 64.15%
Glucocorticoid receptor binding + 0.7689 76.89%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.8071 80.71%
Honey bee toxicity - 0.6165 61.65%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9963 99.63%

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 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.86% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.74% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 94.47% 92.50%
CHEMBL2581 P07339 Cathepsin D 94.19% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.53% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.79% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.30% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.62% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.58% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.40% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.29% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.18% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.57% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.97% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 86.86% 94.73%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.45% 93.04%
CHEMBL220 P22303 Acetylcholinesterase 84.15% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.81% 97.33%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.74% 94.01%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.22% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.16% 99.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.13% 85.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.66% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 82.56% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.29% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.16% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.08% 92.94%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.34% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.66% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.42% 95.83%
CHEMBL325 Q13547 Histone deacetylase 1 80.27% 95.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.15% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.12% 100.00%

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 100935908
LOTUS LTS0206058
wikiData Q105190019