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Tetrafucol A

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 7961450f-e7cd-4976-be5a-5aef2d94a966
Taxonomy Benzenoids > Benzene and substituted derivatives > Terphenyls > M-terphenyls
IUPAC Name 2-(2,4,6-trihydroxyphenyl)-4-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenyl]benzene-1,3,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H18O12/c25-7-1-9(27)17(10(28)2-7)19-13(31)5-15(33)21(23(19)35)22-16(34)6-14(32)20(24(22)36)18-11(29)3-8(26)4-12(18)30/h1-6,25-36H
InChI Key OZBVFMWAUXWMKV-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H18O12
Molecular Weight 498.40 g/mol
Exact Mass 498.07982601 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 3

Synonyms

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DTXSID901030419
Q7706350

2D Structure

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2D Structure of Tetrafucol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.8196 81.96%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8414 84.14%
OATP2B1 inhibitior + 0.5869 58.69%
OATP1B1 inhibitior + 0.9071 90.71%
OATP1B3 inhibitior + 0.8240 82.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7752 77.52%
P-glycoprotein inhibitior - 0.7127 71.27%
P-glycoprotein substrate - 0.9860 98.60%
CYP3A4 substrate - 0.7519 75.19%
CYP2C9 substrate - 0.7795 77.95%
CYP2D6 substrate + 0.3712 37.12%
CYP3A4 inhibition - 0.5359 53.59%
CYP2C9 inhibition + 0.8934 89.34%
CYP2C19 inhibition + 0.8480 84.80%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition + 0.8699 86.99%
CYP2C8 inhibition - 0.8011 80.11%
CYP inhibitory promiscuity + 0.8669 86.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7045 70.45%
Carcinogenicity (trinary) Non-required 0.6707 67.07%
Eye corrosion - 0.9807 98.07%
Eye irritation + 0.8664 86.64%
Skin irritation + 0.6140 61.40%
Skin corrosion - 0.8165 81.65%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7444 74.44%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation + 0.6230 62.30%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6223 62.23%
Acute Oral Toxicity (c) III 0.7831 78.31%
Estrogen receptor binding + 0.8653 86.53%
Androgen receptor binding + 0.5608 56.08%
Thyroid receptor binding + 0.7118 71.18%
Glucocorticoid receptor binding + 0.7110 71.10%
Aromatase binding + 0.6038 60.38%
PPAR gamma + 0.8999 89.99%
Honey bee toxicity - 0.9406 94.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9752 97.52%

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 97.36% 91.11%
CHEMBL1929 P47989 Xanthine dehydrogenase 90.95% 96.12%
CHEMBL3194 P02766 Transthyretin 88.36% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.45% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.45% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.95% 95.64%

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 71308278
LOTUS LTS0025662
wikiData Q7706350