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5-[1-(3,4-Dihydroxyphenyl)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]benzene-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 60d5c514-efec-43b0-870d-2d41a395fbc8
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 5-[1-(3,4-dihydroxyphenyl)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H30O6/c1-35-24-7-3-5-19(13-24)9-10-22-16-23(18-29(33)30(22)34)26(21-11-12-27(31)28(32)17-21)15-20-6-4-8-25(14-20)36-2/h3-8,11-14,16-18,26,31-34H,9-10,15H2,1-2H3
InChI Key LDHHVHSLOZJRFX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O6
Molecular Weight 486.60 g/mol
Exact Mass 486.20423867 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[1-(3,4-Dihydroxyphenyl)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]benzene-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 + 0.9040 90.40%
Caco-2 - 0.7631 76.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.9041 90.41%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8671 86.71%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9377 93.77%
P-glycoprotein inhibitior + 0.9047 90.47%
P-glycoprotein substrate + 0.5453 54.53%
CYP3A4 substrate + 0.5277 52.77%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate + 0.4428 44.28%
CYP3A4 inhibition - 0.8570 85.70%
CYP2C9 inhibition + 0.5842 58.42%
CYP2C19 inhibition + 0.7605 76.05%
CYP2D6 inhibition - 0.8154 81.54%
CYP1A2 inhibition + 0.8091 80.91%
CYP2C8 inhibition + 0.6194 61.94%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7343 73.43%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion - 0.9591 95.91%
Eye irritation - 0.8156 81.56%
Skin irritation - 0.7370 73.70%
Skin corrosion - 0.8571 85.71%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9069 90.69%
Micronuclear - 0.6041 60.41%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.7483 74.83%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9397 93.97%
Acute Oral Toxicity (c) III 0.7957 79.57%
Estrogen receptor binding + 0.8491 84.91%
Androgen receptor binding + 0.8398 83.98%
Thyroid receptor binding + 0.7134 71.34%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.5471 54.71%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.8214 82.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9429 94.29%

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 98.96% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.80% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.02% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.63% 95.56%
CHEMBL2535 P11166 Glucose transporter 88.66% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.95% 99.17%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 87.31% 95.55%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.95% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.90% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.80% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.36% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.67% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.63% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.38% 91.49%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.32% 90.24%
CHEMBL1255126 O15151 Protein Mdm4 85.24% 90.20%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.22% 93.99%
CHEMBL4422 O14842 Free fatty acid receptor 1 85.14% 93.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.82% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.07% 91.71%
CHEMBL1907 P15144 Aminopeptidase N 83.89% 93.31%
CHEMBL4208 P20618 Proteasome component C5 83.38% 90.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.73% 93.18%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.58% 99.18%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.31% 96.09%

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.
There are no matching plants.

Cross-Links

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PubChem 101006807
LOTUS LTS0263303
wikiData Q105150219