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[(2S,3aR,4S,4'S,5'R,5aR,6R,8R,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate

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 cc2c0934-2ee7-4581-a323-9d51dcbd4979
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3aR,4S,4'S,5'R,5aR,6R,8R,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate
SMILES (Canonical) CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC5C(CS(=O)C5C4O2)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(CO8)(CO)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)C(=O)[C@]4([C@H](C[C@@H]5[C@H](C[S@@](=O)[C@@H]5[C@H]4O2)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O)O
InChI InChI=1S/C39H54O23S/c1-14-10-55-38(8-19(14)57-32(49)16-3-5-17(42)6-4-16)36(50)39(52)22(43)7-18-21(11-63(53)29(18)31(39)62-38)59-34-28(25(46)23(44)15(2)56-34)61-33-26(47)27(24(45)20(9-40)58-33)60-35-30(48)37(51,12-41)13-54-35/h3-6,14-15,18-31,33-35,40-48,51-52H,7-13H2,1-2H3/t14-,15-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,28-,29+,30+,31-,33+,34+,35+,37-,38+,39-,63-/m1/s1
InChI Key XBNSOYXGOATVNN-ZGLOSHOTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54O23S
Molecular Weight 922.90 g/mol
Exact Mass 922.27765914 g/mol
Topological Polar Surface Area (TPSA) 376.00 Ų
XlogP -5.00
Atomic LogP (AlogP) -5.62
H-Bond Acceptor 23
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3aR,4S,4'S,5'R,5aR,6R,8R,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8340 83.40%
Caco-2 - 0.8755 87.55%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Lysosomes 0.4198 41.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8179 81.79%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8778 87.78%
P-glycoprotein inhibitior + 0.7323 73.23%
P-glycoprotein substrate + 0.7817 78.17%
CYP3A4 substrate + 0.7500 75.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.5421 54.21%
CYP2C9 inhibition - 0.8126 81.26%
CYP2C19 inhibition - 0.7114 71.14%
CYP2D6 inhibition - 0.8864 88.64%
CYP1A2 inhibition - 0.7403 74.03%
CYP2C8 inhibition + 0.7941 79.41%
CYP inhibitory promiscuity - 0.9046 90.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6270 62.70%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6739 67.39%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5586 55.86%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding + 0.5288 52.88%
Glucocorticoid receptor binding + 0.7033 70.33%
Aromatase binding + 0.5237 52.37%
PPAR gamma + 0.7571 75.71%
Honey bee toxicity - 0.5994 59.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9898 98.98%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.56% 91.49%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 97.70% 94.97%
CHEMBL226 P30542 Adenosine A1 receptor 97.63% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.12% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.00% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.82% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.81% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 93.32% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.01% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.40% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.13% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.02% 94.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.97% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.80% 91.07%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 88.16% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.10% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.77% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.47% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.35% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.46% 94.33%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.22% 97.53%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.58% 99.17%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.15% 96.69%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.45% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.41% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 80.50% 92.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.36% 94.08%

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 163106523
LOTUS LTS0013715
wikiData Q105324596