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5-[2-[3-[2-Hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-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 38e47c0b-1f43-4f55-99b3-ed3f736e2697
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name 5-[2-[3-[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol
SMILES (Canonical) COC1=CC(=CC(=C1O)O)C(CC2=CC(=CC=C2)OC3=C(C=CC=C3O)CCC4=CC=C(C=C4)O)OC
SMILES (Isomeric) COC1=CC(=CC(=C1O)O)C(CC2=CC(=CC=C2)OC3=C(C=CC=C3O)CCC4=CC=C(C=C4)O)OC
InChI InChI=1S/C30H30O7/c1-35-27(22-17-26(33)29(34)28(18-22)36-2)16-20-5-3-7-24(15-20)37-30-21(6-4-8-25(30)32)12-9-19-10-13-23(31)14-11-19/h3-8,10-11,13-15,17-18,27,31-34H,9,12,16H2,1-2H3
InChI Key ZEFQIOKOILPWNA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O7
Molecular Weight 502.60 g/mol
Exact Mass 502.19915329 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.03
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[2-[3-[2-Hydroxy-6-[2-(4-hydroxyphenyl)ethyl]phenoxy]phenyl]-1-methoxyethyl]-3-methoxybenzene-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9321 93.21%
Caco-2 - 0.7302 73.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8749 87.49%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.9605 96.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9622 96.22%
P-glycoprotein inhibitior + 0.9099 90.99%
P-glycoprotein substrate + 0.7045 70.45%
CYP3A4 substrate + 0.6251 62.51%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate + 0.3821 38.21%
CYP3A4 inhibition - 0.8730 87.30%
CYP2C9 inhibition - 0.5915 59.15%
CYP2C19 inhibition + 0.7490 74.90%
CYP2D6 inhibition - 0.7003 70.03%
CYP1A2 inhibition + 0.8302 83.02%
CYP2C8 inhibition + 0.8752 87.52%
CYP inhibitory promiscuity - 0.5628 56.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7943 79.43%
Carcinogenicity (trinary) Non-required 0.6728 67.28%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.8621 86.21%
Skin irritation - 0.6991 69.91%
Skin corrosion - 0.8534 85.34%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.9155 91.55%
Micronuclear - 0.6982 69.82%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.7856 78.56%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6814 68.14%
Acute Oral Toxicity (c) III 0.7579 75.79%
Estrogen receptor binding + 0.8510 85.10%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.6604 66.04%
Glucocorticoid receptor binding + 0.7877 78.77%
Aromatase binding + 0.5195 51.95%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.6693 66.93%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.9253 92.53%

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
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 96.99% 90.20%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.74% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.12% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.90% 95.17%
CHEMBL2535 P11166 Glucose transporter 94.75% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.50% 94.00%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 93.80% 95.39%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 93.56% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.97% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.95% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.35% 95.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 91.52% 92.68%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.51% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.60% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.64% 92.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.53% 99.18%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.65% 95.50%
CHEMBL4422 O14842 Free fatty acid receptor 1 86.99% 93.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.35% 95.89%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 85.83% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.81% 95.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.30% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.03% 97.23%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.49% 94.03%
CHEMBL1808 P12821 Angiotensin-converting enzyme 82.31% 93.39%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.27% 96.95%
CHEMBL4208 P20618 Proteasome component C5 80.08% 90.00%

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.
Marchantia paleacea

Cross-Links

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PubChem 10006248
LOTUS LTS0067396
wikiData Q105373189