2-[[2-Hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-methoxyphenyl]methyl]-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol

Details

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Internal ID 45ca8265-9eac-4232-a803-7f89d2f0b0a9
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name 2-[[2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-methoxyphenyl]methyl]-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol
SMILES (Canonical) COC1=CC(=C(C(=C1)O)CC2=C(C=C(C=C2O)OC)CCC3=CC(=C(C=C3)O)OC)CCC4=CC(=C(C=C4)O)OC
SMILES (Isomeric) COC1=CC(=C(C(=C1)O)CC2=C(C=C(C=C2O)OC)CCC3=CC(=C(C=C3)O)OC)CCC4=CC(=C(C=C4)O)OC
InChI InChI=1S/C33H36O8/c1-38-24-15-22(9-5-20-7-11-28(34)32(13-20)40-3)26(30(36)17-24)19-27-23(16-25(39-2)18-31(27)37)10-6-21-8-12-29(35)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3
InChI Key JCBRUAUULQQDDN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H36O8
Molecular Weight 560.60 g/mol
Exact Mass 560.24101810 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-Hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-methoxyphenyl]methyl]-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxyphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9488 94.88%
Caco-2 - 0.7824 78.24%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.9262 92.62%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.8896 88.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9684 96.84%
P-glycoprotein inhibitior + 0.8987 89.87%
P-glycoprotein substrate - 0.7539 75.39%
CYP3A4 substrate - 0.5299 52.99%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate + 0.5079 50.79%
CYP3A4 inhibition - 0.7280 72.80%
CYP2C9 inhibition - 0.6051 60.51%
CYP2C19 inhibition + 0.7214 72.14%
CYP2D6 inhibition - 0.8033 80.33%
CYP1A2 inhibition + 0.7308 73.08%
CYP2C8 inhibition + 0.9232 92.32%
CYP inhibitory promiscuity + 0.5274 52.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7343 73.43%
Carcinogenicity (trinary) Non-required 0.6891 68.91%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.8134 81.34%
Skin irritation - 0.8124 81.24%
Skin corrosion - 0.9107 91.07%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9575 95.75%
Micronuclear - 0.7641 76.41%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.8577 85.77%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7150 71.50%
Acute Oral Toxicity (c) III 0.6212 62.12%
Estrogen receptor binding + 0.8793 87.93%
Androgen receptor binding + 0.8054 80.54%
Thyroid receptor binding + 0.6718 67.18%
Glucocorticoid receptor binding + 0.8003 80.03%
Aromatase binding - 0.5185 51.85%
PPAR gamma + 0.6387 63.87%
Honey bee toxicity - 0.8315 83.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6151 61.51%
Fish aquatic toxicity + 0.9828 98.28%

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 97.77% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.64% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.07% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.89% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.22% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.14% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.93% 98.75%
CHEMBL4208 P20618 Proteasome component C5 88.15% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.42% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.19% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.71% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.48% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 85.45% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.38% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.56% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.58% 86.92%

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.
Dendrobium fimbriatum

Cross-Links

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PubChem 118715051
LOTUS LTS0010815
wikiData Q105124707