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[(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)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 64d76c35-40ba-41b0-96dc-f621f2776074
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H36O12/c1-15(31)39-27-26(33)25(32)24(13-30)41-29(27)40-21-8-6-17(12-23(21)37-4)10-19-18(14-38-28(19)34)9-16-5-7-20(35-2)22(11-16)36-3/h5-8,11-12,18-19,24-27,29-30,32-33H,9-10,13-14H2,1-4H3/t18-,19+,24+,25+,26-,27+,29+/m0/s1
InChI Key OPZWYYQGJOHLPG-QAZPYPCRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O12
Molecular Weight 576.60 g/mol
Exact Mass 576.22067658 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)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 - 0.7515 75.15%
Caco-2 - 0.8155 81.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7534 75.34%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8506 85.06%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8412 84.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7900 79.00%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate - 0.5791 57.91%
CYP3A4 substrate + 0.6353 63.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.7073 70.73%
CYP2C9 inhibition - 0.8286 82.86%
CYP2C19 inhibition - 0.7781 77.81%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.8479 84.79%
CYP2C8 inhibition - 0.5699 56.99%
CYP inhibitory promiscuity - 0.7766 77.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6648 66.48%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9366 93.66%
Skin irritation - 0.8727 87.27%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8911 89.11%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8780 87.80%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8232 82.32%
Acute Oral Toxicity (c) III 0.6524 65.24%
Estrogen receptor binding + 0.7282 72.82%
Androgen receptor binding + 0.6387 63.87%
Thyroid receptor binding - 0.4889 48.89%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding - 0.5580 55.80%
PPAR gamma + 0.6461 64.61%
Honey bee toxicity - 0.7452 74.52%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6549 65.49%
Fish aquatic toxicity + 0.9340 93.40%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.34% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.37% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.27% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.15% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.25% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.05% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.03% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.44% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.52% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.46% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.53% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.03% 93.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.39% 86.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.03% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 83.57% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.71% 92.95%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.34% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 162953639
LOTUS LTS0176991
wikiData Q105196667