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Butyrolactone VII

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 4a6c8877-68ca-43c1-90d8-e7162bd6e944
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name ethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H26O7/c1-4-31-24(30)25(14-16-6-12-20(27)18(13-16)7-5-15(2)3)21(22(28)23(29)32-25)17-8-10-19(26)11-9-17/h5-6,8-13,26-28H,4,7,14H2,1-3H3/t25-/m1/s1
InChI Key VDBCMUZSRZGQBK-RUZDIDTESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O7
Molecular Weight 438.50 g/mol
Exact Mass 438.16785316 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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Ethyl (2R)-4-hydroxy-2-((4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)methyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid
ethyl (2R)-4-hydroxy-2-((4-hydroxy-3-(3-methylbut-2-enyl)phenyl)methyl)-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
ethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
Ethyl (2R)-4-hydroxy-2-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid
RefChem:122369
CHEBI:198888
ethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxouran-2-carboxylate

2D Structure

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2D Structure of Butyrolactone VII

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.7081 70.81%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8922 89.22%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9006 90.06%
OATP1B3 inhibitior + 0.8386 83.86%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9364 93.64%
BSEP inhibitior + 0.9285 92.85%
P-glycoprotein inhibitior + 0.6710 67.10%
P-glycoprotein substrate - 0.7479 74.79%
CYP3A4 substrate + 0.6170 61.70%
CYP2C9 substrate - 0.6006 60.06%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8249 82.49%
CYP2C9 inhibition + 0.7564 75.64%
CYP2C19 inhibition + 0.6831 68.31%
CYP2D6 inhibition - 0.8912 89.12%
CYP1A2 inhibition + 0.6136 61.36%
CYP2C8 inhibition + 0.7830 78.30%
CYP inhibitory promiscuity + 0.8129 81.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6145 61.45%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8409 84.09%
Skin irritation - 0.8119 81.19%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5795 57.95%
Micronuclear - 0.5152 51.52%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.7885 78.85%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4848 48.48%
Acute Oral Toxicity (c) III 0.4807 48.07%
Estrogen receptor binding + 0.8739 87.39%
Androgen receptor binding + 0.7808 78.08%
Thyroid receptor binding + 0.5613 56.13%
Glucocorticoid receptor binding + 0.8605 86.05%
Aromatase binding + 0.6618 66.18%
PPAR gamma + 0.7084 70.84%
Honey bee toxicity - 0.7708 77.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.10% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.39% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.82% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.75% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.90% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.40% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 92.95% 94.73%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.91% 90.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.58% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.34% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.01% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.40% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.53% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.65% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.94% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.90% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.91% 93.10%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.69% 99.15%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.64% 93.65%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.53% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.25% 92.62%

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 49800902
LOTUS LTS0198873
wikiData Q75063558