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[3,4,5-Trihydroxy-6-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-methoxybenzoate

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 fc00303d-1a66-487b-8777-2a4a9490537c
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [3,4,5-trihydroxy-6-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-methoxybenzoate
SMILES (Canonical) COC1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO)OC)O)O)O
SMILES (Isomeric) COC1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO)OC)O)O)O
InChI InChI=1S/C34H42O13/c1-42-24-8-6-21(7-9-24)33(41)45-18-29-30(38)31(39)32(40)34(47-29)46-26-11-5-20(15-28(26)44-3)13-23(17-36)22(16-35)12-19-4-10-25(37)27(14-19)43-2/h4-11,14-15,22-23,29-32,34-40H,12-13,16-18H2,1-3H3
InChI Key ZSOOZVKVZYCEEC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O13
Molecular Weight 658.70 g/mol
Exact Mass 658.26254139 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.46
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7407 74.07%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7125 71.25%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8422 84.22%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7945 79.45%
P-glycoprotein inhibitior + 0.7306 73.06%
P-glycoprotein substrate - 0.6478 64.78%
CYP3A4 substrate + 0.6343 63.43%
CYP2C9 substrate - 0.8055 80.55%
CYP2D6 substrate - 0.8340 83.40%
CYP3A4 inhibition - 0.8209 82.09%
CYP2C9 inhibition - 0.8867 88.67%
CYP2C19 inhibition - 0.8561 85.61%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.8556 85.56%
CYP2C8 inhibition + 0.8280 82.80%
CYP inhibitory promiscuity - 0.7530 75.30%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7069 70.69%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.8743 87.43%
Skin corrosion - 0.9675 96.75%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7954 79.54%
Micronuclear - 0.5141 51.41%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9042 90.42%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9519 95.19%
Acute Oral Toxicity (c) III 0.7471 74.71%
Estrogen receptor binding + 0.8402 84.02%
Androgen receptor binding + 0.6645 66.45%
Thyroid receptor binding + 0.5538 55.38%
Glucocorticoid receptor binding + 0.7231 72.31%
Aromatase binding + 0.5357 53.57%
PPAR gamma + 0.6957 69.57%
Honey bee toxicity - 0.8332 83.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6349 63.49%
Fish aquatic toxicity + 0.8309 83.09%

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 98.03% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.41% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 94.77% 91.49%
CHEMBL2535 P11166 Glucose transporter 93.99% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.89% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.00% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.16% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.30% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.53% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.33% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.86% 92.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.65% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.45% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.89% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.16% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.46% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.73% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 82.44% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 82.29% 90.20%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.37% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.37% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.84% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.40% 91.19%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 80.11% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73803936
LOTUS LTS0243823
wikiData Q105382612