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2-[[6-[4-[[3-(1,3-Benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 c44a4888-7de4-48af-8f7e-0d36eb38b580
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-[[6-[4-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3
InChI Key XTMLHNGHWHHERJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O17
Molecular Weight 696.60 g/mol
Exact Mass 696.22654980 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.83
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[4-[[3-(1,3-Benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5909 59.09%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6834 68.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.9723 97.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8793 87.93%
P-glycoprotein inhibitior + 0.6260 62.60%
P-glycoprotein substrate - 0.6503 65.03%
CYP3A4 substrate + 0.6569 65.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7831 78.31%
CYP3A4 inhibition - 0.6093 60.93%
CYP2C9 inhibition - 0.8079 80.79%
CYP2C19 inhibition - 0.6390 63.90%
CYP2D6 inhibition - 0.7917 79.17%
CYP1A2 inhibition - 0.8438 84.38%
CYP2C8 inhibition + 0.6083 60.83%
CYP inhibitory promiscuity + 0.5884 58.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5478 54.78%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.8159 81.59%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8914 89.14%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.8302 83.02%
skin sensitisation - 0.8803 88.03%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7638 76.38%
Acute Oral Toxicity (c) III 0.6764 67.64%
Estrogen receptor binding + 0.7966 79.66%
Androgen receptor binding + 0.5909 59.09%
Thyroid receptor binding - 0.5177 51.77%
Glucocorticoid receptor binding + 0.5867 58.67%
Aromatase binding + 0.5528 55.28%
PPAR gamma + 0.6977 69.77%
Honey bee toxicity - 0.7410 74.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6649 66.49%
Fish aquatic toxicity + 0.8823 88.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.00% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.17% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.74% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.31% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.69% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.58% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.48% 94.80%
CHEMBL4208 P20618 Proteasome component C5 88.63% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.62% 89.62%
CHEMBL226 P30542 Adenosine A1 receptor 87.54% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.19% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 86.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 85.70% 98.95%
CHEMBL3438 Q05513 Protein kinase C zeta 85.18% 88.48%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.98% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.18% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.02% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.83% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.91% 94.45%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.30% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.23% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 81.87% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.88% 96.77%

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.
Sesamum indicum

Cross-Links

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PubChem 162944680
LOTUS LTS0190710
wikiData Q105341668