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[6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-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 dbaac2e9-3729-422d-87d0-d392169cde8c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] acetate
SMILES (Canonical) CC(=O)OC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)OC3=C4COC(=O)C4=C(C5=CC(=C(C=C53)OC)OC)C6=CC7=C(C=C6)OCO7)COC8C(C(C(CO8)O)O)O
SMILES (Isomeric) CC(=O)OC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)OC3=C4COC(=O)C4=C(C5=CC(=C(C=C53)OC)OC)C6=CC7=C(C=C6)OCO7)COC8C(C(C(CO8)O)O)O
InChI InChI=1S/C40H46O22/c1-14(42)58-35-25(12-55-38-31(47)28(44)19(43)11-54-38)60-40(33(49)36(35)62-39-32(48)30(46)29(45)24(9-41)59-39)61-34-17-8-22(52-3)21(51-2)7-16(17)26(27-18(34)10-53-37(27)50)15-4-5-20-23(6-15)57-13-56-20/h4-8,19,24-25,28-33,35-36,38-41,43-49H,9-13H2,1-3H3
InChI Key GSFVDWREPGMOIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46O22
Molecular Weight 878.80 g/mol
Exact Mass 878.24807309 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.04
H-Bond Acceptor 22
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-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 + 0.6189 61.89%
Caco-2 - 0.8843 88.43%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5536 55.36%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9575 95.75%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9279 92.79%
P-glycoprotein inhibitior + 0.6790 67.90%
P-glycoprotein substrate + 0.6125 61.25%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.6809 68.09%
CYP2C9 inhibition - 0.8709 87.09%
CYP2C19 inhibition - 0.8619 86.19%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.9140 91.40%
CYP2C8 inhibition + 0.7157 71.57%
CYP inhibitory promiscuity - 0.7880 78.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6343 63.43%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.8317 83.17%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8371 83.71%
Micronuclear + 0.6074 60.74%
Hepatotoxicity - 0.6535 65.35%
skin sensitisation - 0.8746 87.46%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8059 80.59%
Acute Oral Toxicity (c) III 0.6944 69.44%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.6255 62.55%
Thyroid receptor binding + 0.5423 54.23%
Glucocorticoid receptor binding + 0.6580 65.80%
Aromatase binding + 0.5435 54.35%
PPAR gamma + 0.7371 73.71%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8529 85.29%

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 99.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.61% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.39% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.14% 96.77%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.70% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.59% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.36% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.02% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.10% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.46% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.06% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.16% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.83% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.14% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 83.52% 95.93%
CHEMBL2535 P11166 Glucose transporter 82.52% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.18% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.57% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.55% 94.33%
CHEMBL5028 O14672 ADAM10 80.43% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.14% 92.50%

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.
Justicia patentiflora

Cross-Links

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PubChem 162873427
LOTUS LTS0142757
wikiData Q105017104