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Melanoxazal

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 f395e65b-9469-4976-bf49-e2615b191614
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Beta-hydroxy aldehydes
IUPAC Name (2E)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H9NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2-6,11H,1H3/b7-2-
InChI Key BZXLEEHULFONSG-UQCOIBPSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C8H9NO3
Molecular Weight 167.16 g/mol
Exact Mass 167.058243149 g/mol
Topological Polar Surface Area (TPSA) 63.30 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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(2E)-3-hydroxy-2-(1,3-oxazol-4-ylmethylidene)butanal
SCHEMBL20199931

2D Structure

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2D Structure of Melanoxazal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.5232 52.32%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4866 48.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8854 88.54%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9167 91.67%
P-glycoprotein inhibitior - 0.9746 97.46%
P-glycoprotein substrate - 0.9429 94.29%
CYP3A4 substrate - 0.6304 63.04%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8567 85.67%
CYP3A4 inhibition - 0.9707 97.07%
CYP2C9 inhibition - 0.6801 68.01%
CYP2C19 inhibition - 0.7589 75.89%
CYP2D6 inhibition - 0.9300 93.00%
CYP1A2 inhibition - 0.5329 53.29%
CYP2C8 inhibition - 0.9529 95.29%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8028 80.28%
Carcinogenicity (trinary) Non-required 0.5143 51.43%
Eye corrosion - 0.8895 88.95%
Eye irritation + 0.7288 72.88%
Skin irritation - 0.5847 58.47%
Skin corrosion - 0.8772 87.72%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7609 76.09%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8216 82.16%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6220 62.20%
Acute Oral Toxicity (c) III 0.6155 61.55%
Estrogen receptor binding - 0.9531 95.31%
Androgen receptor binding - 0.8486 84.86%
Thyroid receptor binding - 0.6880 68.80%
Glucocorticoid receptor binding - 0.7490 74.90%
Aromatase binding - 0.7764 77.64%
PPAR gamma - 0.8513 85.13%
Honey bee toxicity - 0.9258 92.58%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.8098 80.98%

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
CHEMBL3401 O75469 Pregnane X receptor 93.71% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.51% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.51% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.50% 94.45%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.82% 93.65%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.31% 99.17%

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 10630907
LOTUS LTS0185972
wikiData Q104950727