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[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-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 ff0d58bd-9880-43d1-a825-1d78fee52860
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-[(2S,3R,4R,5R)-3-[(2S,3R,4S,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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-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/C62H98O35S2/c1-25-45(92-53-44(74)47(37(67)31(22-64)89-53)93-52-43(73)46(83-10)38(68)32(90-52)24-85-98(77,78)79)42(72)49(94-51-41(71)40(70)36(66)30(21-63)88-51)55(86-25)95-48-39(69)33(97-99(80,81)82)23-84-54(48)91-35-15-18-59(7)27-14-19-62-50(61(9,96-56(62)75)17-11-16-57(3,4)76)29(87-26(2)65)20-60(62,8)28(27)12-13-34(59)58(35,5)6/h11-12,16,25,27,29-55,63-64,66-74,76H,13-15,17-24H2,1-10H3,(H,77,78,79)(H,80,81,82)/b16-11+/t25-,27+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53+,54+,55+,59-,60+,61+,62-/m1/s1
InChI Key GFFKBEXCBZMANC-HGHIANKCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H98O35S2
Molecular Weight 1467.60 g/mol
Exact Mass 1466.5330071 g/mol
Topological Polar Surface Area (TPSA) 541.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.40
H-Bond Acceptor 33
H-Bond Donor 14
Rotatable Bonds 22

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-[(2S,3R,4R,5R)-3-[(2S,3R,4S,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-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6,13,17,17-pentamethyl-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 + 0.8520 85.20%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5781 57.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7929 79.29%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9598 95.98%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.7607 76.07%
CYP3A4 substrate + 0.7551 75.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.8419 84.19%
CYP2C9 inhibition - 0.7439 74.39%
CYP2C19 inhibition - 0.7127 71.27%
CYP2D6 inhibition - 0.8707 87.07%
CYP1A2 inhibition - 0.7395 73.95%
CYP2C8 inhibition + 0.8214 82.14%
CYP inhibitory promiscuity - 0.8652 86.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5317 53.17%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7579 75.79%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7181 71.81%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7655 76.55%
Acute Oral Toxicity (c) III 0.5825 58.25%
Estrogen receptor binding + 0.6196 61.96%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding + 0.7248 72.48%
Glucocorticoid receptor binding + 0.8065 80.65%
Aromatase binding + 0.7098 70.98%
PPAR gamma + 0.8072 80.72%
Honey bee toxicity - 0.6061 60.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9882 98.82%

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 98.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.90% 94.75%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.13% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.15% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.66% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.33% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.33% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.07% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.13% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.10% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.96% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.88% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 88.40% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.31% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.25% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.35% 97.28%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.15% 89.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.67% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.54% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.85% 96.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.75% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 85.19% 91.19%
CHEMBL1871 P10275 Androgen Receptor 84.97% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.37% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.60% 91.07%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.28% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 83.05% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.52% 99.23%
CHEMBL5028 O14672 ADAM10 81.64% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.05% 97.33%

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 101063169
LOTUS LTS0193728
wikiData Q105007512