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2-[4-[[3-Hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-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 ccff19e1-90ae-448b-901f-5ccd59e9f05e
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
IUPAC Name 2-[4-[[3-hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILES (Canonical) COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C3C(C(CO3)(CC4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)O)CO)OC)O)C6C(C(CO6)(CC7=CC(=C(C=C7)O)OC)O)CO
SMILES (Isomeric) COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C3C(C(CO3)(CC4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)O)CO)OC)O)C6C(C(CO6)(CC7=CC(=C(C=C7)O)OC)O)CO
InChI InChI=1S/C50H58O18/c1-61-38-12-26(6-9-35(38)54)19-49(59)24-66-47(33(49)21-51)29-14-31(45(57)41(17-29)64-4)32-15-30(18-42(65-5)46(32)58)48-34(22-52)50(60,25-67-48)20-27-7-11-37(40(13-27)63-3)68-43(23-53)44(56)28-8-10-36(55)39(16-28)62-2/h6-18,33-34,43-44,47-48,51-60H,19-25H2,1-5H3
InChI Key MTEXLNSHLUDFPJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H58O18
Molecular Weight 947.00 g/mol
Exact Mass 946.36231500 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[[3-Hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8370 83.70%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7562 75.62%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.7085 70.85%
CYP3A4 substrate + 0.6665 66.65%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.6668 66.68%
CYP3A4 inhibition - 0.6742 67.42%
CYP2C9 inhibition - 0.7616 76.16%
CYP2C19 inhibition - 0.7154 71.54%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition - 0.8255 82.55%
CYP2C8 inhibition + 0.7209 72.09%
CYP inhibitory promiscuity + 0.5180 51.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5509 55.09%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.8330 83.30%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8139 81.39%
Micronuclear - 0.5226 52.26%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8416 84.16%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9120 91.20%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding + 0.8095 80.95%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.5840 58.40%
Glucocorticoid receptor binding + 0.7190 71.90%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.7775 77.75%
Honey bee toxicity - 0.7899 78.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8354 83.54%

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 98.84% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.00% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.93% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.31% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.04% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.41% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.89% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.23% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.73% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.39% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.73% 89.62%
CHEMBL2535 P11166 Glucose transporter 87.92% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.43% 89.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 86.51% 97.50%
CHEMBL1255126 O15151 Protein Mdm4 82.96% 90.20%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.99% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.02% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.78% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.56% 95.50%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.11% 87.16%

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.
Cerbera manghas

Cross-Links

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PubChem 14539968
LOTUS LTS0048126
wikiData Q105171657