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2-[4-[[5-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-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 26a9b5df-041d-4786-8289-b21eb77e5dd2
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[4-[[5-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O17/c1-43-19-7-14(4-5-18(19)47-32-28(41)26(39)24(37)22(11-35)48-32)6-16-13-46-30(17(16)10-34)15-8-20(44-2)31(21(9-15)45-3)50-33-29(42)27(40)25(38)23(12-36)49-33/h4-5,7-9,16-17,22-30,32-42H,6,10-13H2,1-3H3
InChI Key FMRHEQINXVLPNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O17
Molecular Weight 714.70 g/mol
Exact Mass 714.27349999 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -2.39
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[[5-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-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 - 0.6987 69.87%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7910 79.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8623 86.23%
OATP1B3 inhibitior + 0.9565 95.65%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7616 76.16%
P-glycoprotein inhibitior + 0.6555 65.55%
P-glycoprotein substrate - 0.6692 66.92%
CYP3A4 substrate + 0.6481 64.81%
CYP2C9 substrate - 0.8048 80.48%
CYP2D6 substrate - 0.7822 78.22%
CYP3A4 inhibition - 0.7794 77.94%
CYP2C9 inhibition - 0.8150 81.50%
CYP2C19 inhibition - 0.7592 75.92%
CYP2D6 inhibition - 0.9100 91.00%
CYP1A2 inhibition - 0.8689 86.89%
CYP2C8 inhibition + 0.7606 76.06%
CYP inhibitory promiscuity + 0.5436 54.36%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6147 61.47%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.8606 86.06%
Skin corrosion - 0.9603 96.03%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8673 86.73%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9262 92.62%
Acute Oral Toxicity (c) III 0.6920 69.20%
Estrogen receptor binding + 0.7740 77.40%
Androgen receptor binding + 0.5394 53.94%
Thyroid receptor binding + 0.5386 53.86%
Glucocorticoid receptor binding + 0.5994 59.94%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6873 68.73%
Honey bee toxicity - 0.7745 77.45%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8954 89.54%

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 98.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.54% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.40% 98.95%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 93.91% 85.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.63% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.97% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.60% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.13% 92.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.75% 89.44%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.46% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.38% 96.00%
CHEMBL4302 P08183 P-glycoprotein 1 86.30% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.04% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.68% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.43% 86.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.33% 95.56%
CHEMBL4208 P20618 Proteasome component C5 83.12% 90.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.79% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 80.80% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.34% 97.33%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.30% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.24% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.12% 94.00%

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.
Galium sinaicum

Cross-Links

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PubChem 85137512
LOTUS LTS0037548
wikiData Q104997993