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2-[[5-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

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 4226b35b-316d-4a33-a81c-4c8d0c142fd7
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[[5-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H54O18/c1-17-7-21-25(15-57-17)35(47)33-23(9-19(11-27(33)53-3)59-43-39(51)37(49)41(55-5)29(13-45)61-43)31(21)32-22-8-18(2)58-16-26(22)36(48)34-24(32)10-20(12-28(34)54-4)60-44-40(52)38(50)42(56-6)30(14-46)62-44/h9-12,17-18,29-30,37-52H,7-8,13-16H2,1-6H3
InChI Key ZISVHQQMROKAEL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H54O18
Molecular Weight 870.90 g/mol
Exact Mass 870.33101487 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7061 70.61%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6661 66.61%
OATP2B1 inhibitior - 0.7239 72.39%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9610 96.10%
P-glycoprotein inhibitior + 0.7160 71.60%
P-glycoprotein substrate + 0.5301 53.01%
CYP3A4 substrate + 0.6459 64.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7742 77.42%
CYP3A4 inhibition - 0.9329 93.29%
CYP2C9 inhibition - 0.8663 86.63%
CYP2C19 inhibition - 0.8017 80.17%
CYP2D6 inhibition - 0.9406 94.06%
CYP1A2 inhibition - 0.7823 78.23%
CYP2C8 inhibition + 0.5355 53.55%
CYP inhibitory promiscuity - 0.8234 82.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6341 63.41%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.8412 84.12%
Skin corrosion - 0.9623 96.23%
Ames mutagenesis + 0.6063 60.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8386 83.86%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.6802 68.02%
skin sensitisation - 0.9180 91.80%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9376 93.76%
Acute Oral Toxicity (c) III 0.6400 64.00%
Estrogen receptor binding + 0.8018 80.18%
Androgen receptor binding + 0.6700 67.00%
Thyroid receptor binding + 0.5617 56.17%
Glucocorticoid receptor binding + 0.6532 65.32%
Aromatase binding + 0.6124 61.24%
PPAR gamma + 0.7150 71.50%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6349 63.49%
Fish aquatic toxicity + 0.9543 95.43%

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 99.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.75% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.70% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.53% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.26% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.15% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.13% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.42% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.39% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.85% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.21% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.83% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.51% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.19% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 81.06% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.03% 95.64%

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 139588210
LOTUS LTS0154522
wikiData Q104202445