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[2-(1,2-Dihydroxypropyl)tetrahydro-4-hydroxy-5-oxofuran-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate

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 802d570c-6a8a-4ce2-97ef-8d56258537be
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
IUPAC Name [2-(1,2-dihydroxypropyl)-4-hydroxy-5-oxooxolan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H20O9/c1-7-3-9(18)4-10(19)12(7)15(23)24-6-16(13(21)8(2)17)5-11(20)14(22)25-16/h3-4,8,11,13,17-21H,5-6H2,1-2H3
InChI Key GPHXRUPNGMRLKA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H20O9
Molecular Weight 356.32 g/mol
Exact Mass 356.11073221 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.65
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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(2-(1,2-Dihydroxypropyl)tetrahydro-4-hydroxy-5-oxofuran-2-yl)methyl 2,4-dihydroxy-6-methylbenzoate
RefChem:68541
CHEBI:211300
[2-(1,2-dihydroxypropyl)-4-hydroxy-5-oxooxolan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate

2D Structure

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2D Structure of [2-(1,2-Dihydroxypropyl)tetrahydro-4-hydroxy-5-oxofuran-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6027 60.27%
Caco-2 - 0.6504 65.04%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7461 74.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9086 90.86%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8616 86.16%
P-glycoprotein inhibitior - 0.8970 89.70%
P-glycoprotein substrate - 0.7212 72.12%
CYP3A4 substrate + 0.6216 62.16%
CYP2C9 substrate - 0.6156 61.56%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.8311 83.11%
CYP2C9 inhibition - 0.8351 83.51%
CYP2C19 inhibition - 0.8986 89.86%
CYP2D6 inhibition - 0.9560 95.60%
CYP1A2 inhibition - 0.7422 74.22%
CYP2C8 inhibition - 0.5872 58.72%
CYP inhibitory promiscuity - 0.8595 85.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6367 63.67%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8395 83.95%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4101 41.01%
Micronuclear + 0.5106 51.06%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.7527 75.27%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6592 65.92%
Acute Oral Toxicity (c) III 0.6750 67.50%
Estrogen receptor binding + 0.8448 84.48%
Androgen receptor binding + 0.7354 73.54%
Thyroid receptor binding + 0.6358 63.58%
Glucocorticoid receptor binding + 0.8027 80.27%
Aromatase binding + 0.6009 60.09%
PPAR gamma - 0.5521 55.21%
Honey bee toxicity - 0.8332 83.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8552 85.52%

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 98.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.30% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.29% 94.45%
CHEMBL4208 P20618 Proteasome component C5 90.13% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.80% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.45% 94.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.45% 96.12%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.99% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.44% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.05% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.52% 91.07%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.22% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.65% 99.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.36% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.88% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.73% 95.89%

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 139588317
LOTUS LTS0210800
wikiData Q104167362