Butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate

Details

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Internal ID 4937ba94-ff57-4198-b187-0936f7f0cfe2
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate
SMILES (Canonical) CCCCOC(=O)CCC1=CC(=C(C=C1O)O)OC
SMILES (Isomeric) CCCCOC(=O)CCC1=CC(=C(C=C1O)O)OC
InChI InChI=1S/C14H20O5/c1-3-4-7-19-14(17)6-5-10-8-13(18-2)12(16)9-11(10)15/h8-9,15-16H,3-7H2,1-2H3
InChI Key YLXXHCQRIGITRQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H20O5
Molecular Weight 268.30 g/mol
Exact Mass 268.13107373 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Butyl 3-(2,4-dihydroxy-5-methoxyphenyl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9554 95.54%
Caco-2 + 0.6454 64.54%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.9148 91.48%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8308 83.08%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6850 68.50%
P-glycoprotein inhibitior - 0.9548 95.48%
P-glycoprotein substrate - 0.7552 75.52%
CYP3A4 substrate + 0.5083 50.83%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.7795 77.95%
CYP3A4 inhibition - 0.6026 60.26%
CYP2C9 inhibition - 0.6931 69.31%
CYP2C19 inhibition - 0.6376 63.76%
CYP2D6 inhibition - 0.8484 84.84%
CYP1A2 inhibition + 0.6975 69.75%
CYP2C8 inhibition + 0.6731 67.31%
CYP inhibitory promiscuity - 0.7993 79.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8623 86.23%
Carcinogenicity (trinary) Non-required 0.7438 74.38%
Eye corrosion - 0.9878 98.78%
Eye irritation + 0.8559 85.59%
Skin irritation - 0.8111 81.11%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5931 59.31%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.5626 56.26%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6988 69.88%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.9044 90.44%
Androgen receptor binding - 0.7554 75.54%
Thyroid receptor binding + 0.6158 61.58%
Glucocorticoid receptor binding + 0.5916 59.16%
Aromatase binding - 0.6680 66.80%
PPAR gamma - 0.5619 56.19%
Honey bee toxicity - 0.9734 97.34%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9866 98.66%

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 98.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.55% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.27% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.84% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.24% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.27% 90.71%
CHEMBL2535 P11166 Glucose transporter 84.08% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.30% 92.62%
CHEMBL1907 P15144 Aminopeptidase N 82.73% 93.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.73% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.18% 95.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.16% 96.00%

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.
Morinda citrifolia

Cross-Links

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PubChem 123255123
LOTUS LTS0000967
wikiData Q105350375