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4-[3-[3,4-Dihydroxy-5-(3-prop-2-enylphenoxy)phenyl]-2,3-dihydroxypropyl]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)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 e1590c0f-4da9-4f56-bdc8-c136c30402d2
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
IUPAC Name 4-[3-[3,4-dihydroxy-5-(3-prop-2-enylphenoxy)phenyl]-2,3-dihydroxypropyl]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O8/c1-4-8-22-13-15-26(16-14-22)44-36-28(24(10-6-3)18-30(38)35(36)42)21-31(39)33(40)25-19-29(37)34(41)32(20-25)43-27-12-7-11-23(17-27)9-5-2/h4-7,11-20,31,33,37-42H,1-3,8-10,21H2
InChI Key CFQAAUZIYSKGIK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O8
Molecular Weight 596.70 g/mol
Exact Mass 596.24101810 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.92
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3-[3,4-Dihydroxy-5-(3-prop-2-enylphenoxy)phenyl]-2,3-dihydroxypropyl]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)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 + 0.9303 93.03%
Caco-2 - 0.8912 89.12%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7548 75.48%
OATP2B1 inhibitior - 0.7100 71.00%
OATP1B1 inhibitior + 0.8146 81.46%
OATP1B3 inhibitior + 0.9613 96.13%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9700 97.00%
P-glycoprotein inhibitior + 0.7975 79.75%
P-glycoprotein substrate - 0.6725 67.25%
CYP3A4 substrate + 0.6070 60.70%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.6888 68.88%
CYP3A4 inhibition - 0.5471 54.71%
CYP2C9 inhibition - 0.7825 78.25%
CYP2C19 inhibition - 0.6611 66.11%
CYP2D6 inhibition - 0.8135 81.35%
CYP1A2 inhibition + 0.6068 60.68%
CYP2C8 inhibition + 0.7610 76.10%
CYP inhibitory promiscuity - 0.6462 64.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8143 81.43%
Carcinogenicity (trinary) Non-required 0.5653 56.53%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8885 88.85%
Skin irritation - 0.7093 70.93%
Skin corrosion - 0.8797 87.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8942 89.42%
Micronuclear + 0.6259 62.59%
Hepatotoxicity + 0.5211 52.11%
skin sensitisation + 0.6057 60.57%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8420 84.20%
Acute Oral Toxicity (c) III 0.8105 81.05%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding + 0.5611 56.11%
Glucocorticoid receptor binding + 0.6144 61.44%
Aromatase binding + 0.5306 53.06%
PPAR gamma + 0.7092 70.92%
Honey bee toxicity - 0.6305 63.05%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9939 99.39%

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 98.49% 91.11%
CHEMBL240 Q12809 HERG 98.28% 89.76%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.81% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.96% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.80% 95.17%
CHEMBL1255126 O15151 Protein Mdm4 93.58% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.58% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.44% 95.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 93.13% 95.52%
CHEMBL1951 P21397 Monoamine oxidase A 92.97% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL4208 P20618 Proteasome component C5 91.42% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.49% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.40% 90.24%
CHEMBL4422 O14842 Free fatty acid receptor 1 89.11% 93.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.65% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.83% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.50% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.29% 86.33%
CHEMBL3194 P02766 Transthyretin 86.96% 90.71%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.67% 92.68%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.62% 93.81%
CHEMBL233 P35372 Mu opioid receptor 83.90% 97.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.73% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.68% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.32% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.04% 95.89%
CHEMBL4531 P17931 Galectin-3 81.84% 96.90%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 81.51% 95.39%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.93% 95.34%
CHEMBL2535 P11166 Glucose transporter 80.78% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.27% 92.62%
CHEMBL2319 P06870 Kallikrein 1 80.08% 90.95%

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.
Magnolia officinalis

Cross-Links

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PubChem 5319208
NPASS NPC195098
LOTUS LTS0262177
wikiData Q104956871