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6-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-10-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3-benzodioxol-5-yl]-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one

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 c97e9c1e-ae48-4b97-9f3b-448d27242ecb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 6-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-10-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3-benzodioxol-5-yl]-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OC4=C5COC(=O)C5=C(C6=C4C=CC7=C6OCO7)C8=CC9=C(C=C8OC1C(C(C(C(O1)C)O)O)O)OCO9)COC1C(C(C(CO1)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC4=C5COC(=O)C5=C(C6=C4C=CC7=C6OCO7)C8=CC9=C(C=C8O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)OCO9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O
InChI InChI=1S/C48H58O29/c1-14-28(51)32(55)35(58)44(71-14)73-21-6-23-22(68-12-69-23)5-17(21)25-26-16(3-4-20-38(26)70-13-67-20)37(18-7-63-42(61)27(18)25)75-46-40(77-47-41(60)48(62,10-49)11-66-47)39(76-45-36(59)33(56)29(52)15(2)72-45)31(54)24(74-46)9-65-43-34(57)30(53)19(50)8-64-43/h3-6,14-15,19,24,28-36,39-41,43-47,49-60,62H,7-13H2,1-2H3/t14-,15+,19-,24-,28-,29+,30+,31-,32+,33-,34-,35-,36-,39+,40-,41+,43+,44+,45+,46+,47+,48-/m1/s1
InChI Key HVJFERTWOLDIQF-FNZLYOABSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H58O29
Molecular Weight 1099.00 g/mol
Exact Mass 1098.30637581 g/mol
Topological Polar Surface Area (TPSA) 419.00 Ų
XlogP -4.40
Atomic LogP (AlogP) -5.20
H-Bond Acceptor 29
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-10-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3-benzodioxol-5-yl]-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7106 71.06%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6966 69.66%
OATP2B1 inhibitior - 0.8688 86.88%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9494 94.94%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9592 95.92%
P-glycoprotein inhibitior + 0.7087 70.87%
P-glycoprotein substrate + 0.7184 71.84%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.6152 61.52%
CYP2C9 inhibition - 0.9037 90.37%
CYP2C19 inhibition - 0.8387 83.87%
CYP2D6 inhibition - 0.9039 90.39%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.7533 75.33%
CYP inhibitory promiscuity - 0.7268 72.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5985 59.85%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.8092 80.92%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8047 80.47%
Micronuclear + 0.5974 59.74%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5821 58.21%
Acute Oral Toxicity (c) III 0.5884 58.84%
Estrogen receptor binding + 0.8371 83.71%
Androgen receptor binding + 0.6574 65.74%
Thyroid receptor binding + 0.5277 52.77%
Glucocorticoid receptor binding + 0.5765 57.65%
Aromatase binding + 0.5778 57.78%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.6363 63.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8851 88.51%

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 99.85% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 99.68% 96.77%
CHEMBL1951 P21397 Monoamine oxidase A 99.47% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.83% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 97.81% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.80% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.43% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.64% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.32% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.67% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.53% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.42% 100.00%
CHEMBL4208 P20618 Proteasome component C5 89.26% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.09% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.22% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.45% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.42% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.79% 97.31%
CHEMBL3401 O75469 Pregnane X receptor 84.57% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.61% 96.09%
CHEMBL5957 P21589 5'-nucleotidase 83.50% 97.78%
CHEMBL4530 P00488 Coagulation factor XIII 82.65% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.18% 97.36%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.12% 96.95%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.03% 95.53%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.76% 95.83%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.93% 83.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.08% 89.62%

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.
Acanthus mollis

Cross-Links

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PubChem 44206014
LOTUS LTS0016602
wikiData Q105034293