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Butyrolactone V

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 ed31ca82-fc8d-4612-9e59-cd1749ce015f
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name methyl (2R)-4-hydroxy-2-[[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H24O8/c1-23(2)18(26)11-15-10-13(4-9-17(15)31-23)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18-,24+/m0/s1
InChI Key NSXYYYUKWBLFQH-MHECFPHRSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C24H24O8
Molecular Weight 440.40 g/mol
Exact Mass 440.14711772 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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methyl (2R)-4-hydroxy-2-[[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
methyl (2R)-4-hydroxy-2-(((3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl)-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
RefChem:122367
1151509-01-1
(2R)-2-[[(3S)-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl]methyl]-2,5-dihydro-4-hydroxy-3-(4-hydroxyphenyl)-5-oxo-2-Furancarboxylic acid, methyl ester
Butyrolactone derivative
methyl (2R)-4-hydroxy-2-[[(3S)-3-hydroxy-2,2-dimethyl-chroman-6-yl]methyl]-3-(4-hydroxyphenyl)-5-oxo-furan-2-carboxylate
orb1694335
CHEMBL2035563
HY-N8383
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Butyrolactone V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9796 97.96%
Caco-2 - 0.6160 61.60%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7479 74.79%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior - 0.2166 21.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior - 0.4531 45.31%
P-glycoprotein substrate + 0.5159 51.59%
CYP3A4 substrate + 0.6724 67.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8227 82.27%
CYP3A4 inhibition - 0.5406 54.06%
CYP2C9 inhibition - 0.5398 53.98%
CYP2C19 inhibition - 0.6175 61.75%
CYP2D6 inhibition - 0.8479 84.79%
CYP1A2 inhibition - 0.7964 79.64%
CYP2C8 inhibition + 0.8091 80.91%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4749 47.49%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8143 81.43%
Skin irritation - 0.7409 74.09%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7868 78.68%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8032 80.32%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6378 63.78%
Acute Oral Toxicity (c) I 0.6409 64.09%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding + 0.8128 81.28%
Thyroid receptor binding + 0.5579 55.79%
Glucocorticoid receptor binding + 0.8206 82.06%
Aromatase binding + 0.5987 59.87%
PPAR gamma + 0.7157 71.57%
Honey bee toxicity - 0.7629 76.29%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9930 99.30%

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 99.28% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.20% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.06% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.73% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.43% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.67% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.85% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.42% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.28% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.43% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.34% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.28% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.87% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.87% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.31% 97.14%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.14% 97.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.12% 90.93%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.09% 97.28%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.25% 97.03%
CHEMBL2535 P11166 Glucose transporter 80.05% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 80.03% 94.73%

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 70685955
LOTUS LTS0105996
wikiData Q105185304