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Diphlorethol

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 8328e3cd-8e63-4782-902a-b57cf8038e9e
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name 2-(3,5-dihydroxyphenoxy)benzene-1,3,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H10O6/c13-6-1-7(14)3-9(2-6)18-12-10(16)4-8(15)5-11(12)17/h1-5,13-17H
InChI Key RUMGQPPKMHUYEF-UHFFFAOYSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C12H10O6
Molecular Weight 250.20 g/mol
Exact Mass 250.04773803 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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61237-21-6
TQN7SA39D4
1,3,5-Benzenetriol, 2-(3,5-dihydroxyphenoxy)-
UNII-TQN7SA39D4
2-(3,5-Dihydroxyphenoxy)-1,3,5-benzenetriol
DTXSID401030414
Q5279752

2D Structure

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2D Structure of Diphlorethol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9450 94.50%
Caco-2 - 0.6400 64.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6841 68.41%
OATP2B1 inhibitior - 0.7073 70.73%
OATP1B1 inhibitior + 0.9433 94.33%
OATP1B3 inhibitior + 0.8925 89.25%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5961 59.61%
P-glycoprotein inhibitior - 0.9366 93.66%
P-glycoprotein substrate - 0.9933 99.33%
CYP3A4 substrate - 0.7039 70.39%
CYP2C9 substrate - 0.7801 78.01%
CYP2D6 substrate - 0.6608 66.08%
CYP3A4 inhibition - 0.7446 74.46%
CYP2C9 inhibition + 0.7257 72.57%
CYP2C19 inhibition + 0.6181 61.81%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition + 0.8257 82.57%
CYP2C8 inhibition - 0.6298 62.98%
CYP inhibitory promiscuity + 0.7961 79.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7723 77.23%
Carcinogenicity (trinary) Non-required 0.5985 59.85%
Eye corrosion - 0.9652 96.52%
Eye irritation + 0.9969 99.69%
Skin irritation + 0.5402 54.02%
Skin corrosion - 0.8301 83.01%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6241 62.41%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5449 54.49%
skin sensitisation + 0.7509 75.09%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.6465 64.65%
Acute Oral Toxicity (c) III 0.8894 88.94%
Estrogen receptor binding + 0.5710 57.10%
Androgen receptor binding - 0.5575 55.75%
Thyroid receptor binding + 0.6961 69.61%
Glucocorticoid receptor binding - 0.5363 53.63%
Aromatase binding + 0.7510 75.10%
PPAR gamma + 0.8144 81.44%
Honey bee toxicity - 0.7503 75.03%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9592 95.92%

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 96.10% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.61% 99.15%
CHEMBL1929 P47989 Xanthine dehydrogenase 90.96% 96.12%
CHEMBL3194 P02766 Transthyretin 90.53% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.53% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.30% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.97% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 14020558
LOTUS LTS0145095
wikiData Q5279752