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4-[[4-(4-Hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methoxy]benzoic acid

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 8d43ac36-c236-4b9a-b221-9f08d2a7b372
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 4-[[4-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methoxy]benzoic acid
SMILES (Canonical) C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)COC5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)O
SMILES (Isomeric) C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)COC5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)O
InChI InChI=1S/C41H28O7/c42-32-13-1-26(2-14-32)3-23-38-31(25-48-36-21-10-30(11-22-36)41(46)47)12-24-37(27-4-15-33(43)16-5-27)40(38)39(28-6-17-34(44)18-7-28)29-8-19-35(45)20-9-29/h1-2,4-22,24,42-44H,25H2,(H,46,47)
InChI Key IFAJXEQRUORGFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H28O7
Molecular Weight 632.70 g/mol
Exact Mass 632.18350323 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.64
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[4-(4-Hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methoxy]benzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.9034 90.34%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.9397 93.97%
OATP2B1 inhibitior + 0.5718 57.18%
OATP1B1 inhibitior + 0.8860 88.60%
OATP1B3 inhibitior + 0.8420 84.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8881 88.81%
P-glycoprotein inhibitior + 0.7213 72.13%
P-glycoprotein substrate - 0.6070 60.70%
CYP3A4 substrate + 0.6231 62.31%
CYP2C9 substrate - 0.7908 79.08%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition - 0.8250 82.50%
CYP2C9 inhibition + 0.8210 82.10%
CYP2C19 inhibition + 0.7379 73.79%
CYP2D6 inhibition - 0.7977 79.77%
CYP1A2 inhibition + 0.7392 73.92%
CYP2C8 inhibition + 0.9431 94.31%
CYP inhibitory promiscuity + 0.8219 82.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6854 68.54%
Carcinogenicity (trinary) Non-required 0.6517 65.17%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.7896 78.96%
Skin irritation - 0.7941 79.41%
Skin corrosion - 0.9727 97.27%
Ames mutagenesis - 0.5723 57.23%
Human Ether-a-go-go-Related Gene inhibition + 0.6753 67.53%
Micronuclear + 0.6774 67.74%
Hepatotoxicity + 0.5001 50.01%
skin sensitisation - 0.6596 65.96%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.7138 71.38%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.8438 84.38%
Androgen receptor binding + 0.9011 90.11%
Thyroid receptor binding + 0.6070 60.70%
Glucocorticoid receptor binding + 0.6617 66.17%
Aromatase binding + 0.5216 52.16%
PPAR gamma + 0.7745 77.45%
Honey bee toxicity - 0.8538 85.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.80% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.92% 99.17%
CHEMBL4208 P20618 Proteasome component C5 93.74% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.60% 91.71%
CHEMBL242 Q92731 Estrogen receptor beta 93.33% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.54% 91.11%
CHEMBL1811 P34995 Prostanoid EP1 receptor 92.36% 95.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.13% 99.15%
CHEMBL2039 P27338 Monoamine oxidase B 90.18% 92.51%
CHEMBL2581 P07339 Cathepsin D 90.07% 98.95%
CHEMBL3194 P02766 Transthyretin 88.94% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.69% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.48% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.20% 97.53%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.05% 94.42%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.05% 92.67%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.47% 96.12%
CHEMBL206 P03372 Estrogen receptor alpha 85.42% 97.64%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.93% 96.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.73% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.79% 94.97%
CHEMBL1907 P15144 Aminopeptidase N 82.77% 93.31%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.52% 87.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.38% 97.09%
CHEMBL2535 P11166 Glucose transporter 80.97% 98.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.49% 93.10%

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.
Selaginella pulvinata

Cross-Links

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PubChem 162943243
LOTUS LTS0054215
wikiData Q105344713