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Alcalinaphenol C

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 88fb6d51-6b7c-48a1-aa99-5a112568554a
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 3-chloro-2-(hydroxymethyl)-4,5,6-trimethoxyphenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H13ClO5/c1-14-8-6(11)5(4-12)7(13)9(15-2)10(8)16-3/h12-13H,4H2,1-3H3
InChI Key GUIJUHZIMVMOKF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H13ClO5
Molecular Weight 248.66 g/mol
Exact Mass 248.0451512 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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920008-53-3
RefChem:110603
3-Chloro-2-(hydroxymethyl)-4,5,6-trimethoxyphenol
DTXSID80582718
CHEBI:202499

2D Structure

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2D Structure of Alcalinaphenol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9420 94.20%
Caco-2 - 0.5302 53.02%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7649 76.49%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.8007 80.07%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8792 87.92%
P-glycoprotein inhibitior - 0.8975 89.75%
P-glycoprotein substrate - 0.9546 95.46%
CYP3A4 substrate - 0.5697 56.97%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.6768 67.68%
CYP3A4 inhibition - 0.7796 77.96%
CYP2C9 inhibition - 0.7574 75.74%
CYP2C19 inhibition - 0.6301 63.01%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.6798 67.98%
CYP2C8 inhibition - 0.7767 77.67%
CYP inhibitory promiscuity - 0.5760 57.60%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7410 74.10%
Carcinogenicity (trinary) Non-required 0.7117 71.17%
Eye corrosion - 0.9596 95.96%
Eye irritation + 0.8501 85.01%
Skin irritation - 0.6612 66.12%
Skin corrosion - 0.8718 87.18%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6266 62.66%
Micronuclear - 0.6933 69.33%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.5350 53.50%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7425 74.25%
Acute Oral Toxicity (c) III 0.6307 63.07%
Estrogen receptor binding + 0.6993 69.93%
Androgen receptor binding - 0.7188 71.88%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5750 57.50%
Aromatase binding - 0.6477 64.77%
PPAR gamma - 0.5251 52.51%
Honey bee toxicity - 0.9707 97.07%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8420 84.20%

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 93.90% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.78% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.80% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.86% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.53% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.87% 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 16099552
LOTUS LTS0138164
wikiData Q77371743