Isothymol isobutyrate

Details

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Internal ID 2bcad8de-a259-4dbf-b03f-1668dcc27076
Taxonomy Benzenoids > Phenol esters
IUPAC Name (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
SMILES (Canonical) CC1=CC(=C(C=C1)OC(=O)C(C)C)C(C)C
SMILES (Isomeric) CC1=CC(=C(C=C1)OC(=O)C(C)C)C(C)C
InChI InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3
InChI Key PASNZDGKKJGHIH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H20O2
Molecular Weight 220.31 g/mol
Exact Mass 220.146329876 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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65751-04-4
DTXSID20423893
PASNZDGKKJGHIH-UHFFFAOYSA-N
isobutyric acid 2-isopropyl-4-methylphenylester

2D Structure

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2D Structure of Isothymol isobutyrate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8343 83.43%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.9264 92.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9641 96.41%
OATP1B3 inhibitior + 0.9770 97.70%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7259 72.59%
P-glycoprotein inhibitior - 0.9098 90.98%
P-glycoprotein substrate - 0.9522 95.22%
CYP3A4 substrate - 0.6132 61.32%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.8621 86.21%
CYP3A4 inhibition - 0.9689 96.89%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.7391 73.91%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition + 0.8376 83.76%
CYP2C8 inhibition - 0.8929 89.29%
CYP inhibitory promiscuity - 0.7152 71.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6761 67.61%
Carcinogenicity (trinary) Non-required 0.6168 61.68%
Eye corrosion + 0.7887 78.87%
Eye irritation - 0.5000 50.00%
Skin irritation - 0.5484 54.84%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7249 72.49%
Micronuclear - 0.8252 82.52%
Hepatotoxicity + 0.6284 62.84%
skin sensitisation + 0.5352 53.52%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.8750 87.50%
Nephrotoxicity + 0.5083 50.83%
Acute Oral Toxicity (c) III 0.8637 86.37%
Estrogen receptor binding + 0.6476 64.76%
Androgen receptor binding - 0.6086 60.86%
Thyroid receptor binding - 0.5942 59.42%
Glucocorticoid receptor binding - 0.7706 77.06%
Aromatase binding - 0.5134 51.34%
PPAR gamma - 0.7068 70.68%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6007 60.07%
Fish aquatic toxicity + 0.9736 97.36%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.84% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.43% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.40% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.55% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.96% 97.21%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.94% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.76% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.58% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.06% 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.
Calea szyszylowiczii

Cross-Links

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PubChem 6429038
LOTUS LTS0107098
wikiData Q82236220