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Mortivinacin 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 057888e1-20d7-4e07-ac23-054e2fdb7894
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
IUPAC Name S-methyl 2,4-dihydroxy-3,5,6-trimethylbenzenecarbothioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O3S/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3
InChI Key QJRMEZDCBCMYBB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O3S
Molecular Weight 226.29 g/mol
Exact Mass 226.06636548 g/mol
Topological Polar Surface Area (TPSA) 82.80 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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S-methyl 2,4-dihydroxy-3,5,6-trimethylbenzenecarbothioate
RefChem:159805
(2,4-Dihydroxy-3,5,6-trimethylphenyl)(methylsulphanyl)methanone
221634-79-3
CHEMBL454052
CHEBI:224685

2D Structure

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2D Structure of Mortivinacin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 + 0.5431 54.31%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8445 84.45%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9249 92.49%
P-glycoprotein inhibitior - 0.9359 93.59%
P-glycoprotein substrate - 0.9610 96.10%
CYP3A4 substrate - 0.6243 62.43%
CYP2C9 substrate + 0.7360 73.60%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.6010 60.10%
CYP2C9 inhibition - 0.7923 79.23%
CYP2C19 inhibition - 0.6718 67.18%
CYP2D6 inhibition - 0.9264 92.64%
CYP1A2 inhibition + 0.5719 57.19%
CYP2C8 inhibition - 0.9474 94.74%
CYP inhibitory promiscuity - 0.5468 54.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7445 74.45%
Carcinogenicity (trinary) Non-required 0.7738 77.38%
Eye corrosion + 0.4799 47.99%
Eye irritation + 0.8585 85.85%
Skin irritation + 0.6449 64.49%
Skin corrosion - 0.7434 74.34%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6767 67.67%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation + 0.5864 58.64%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.5499 54.99%
Acute Oral Toxicity (c) III 0.8404 84.04%
Estrogen receptor binding - 0.6112 61.12%
Androgen receptor binding - 0.6331 63.31%
Thyroid receptor binding - 0.6767 67.67%
Glucocorticoid receptor binding - 0.7061 70.61%
Aromatase binding - 0.7153 71.53%
PPAR gamma - 0.7089 70.89%
Honey bee toxicity - 0.9448 94.48%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9190 91.90%

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
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.88% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.70% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.77% 91.11%

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 10656856
LOTUS LTS0069854
wikiData Q77574218