[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)propanoate

Details

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Internal ID c1983375-35b1-40e0-b460-b79f40d1e5a1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)propanoate
SMILES (Canonical) CC(C1=CC=C(C=C1)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) CC(C1=CC=C(C=C1)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C15H20O8/c1-7(8-2-4-9(17)5-3-8)14(21)23-15-13(20)12(19)11(18)10(6-16)22-15/h2-5,7,10-13,15-20H,6H2,1H3
InChI Key XWODHOVNBAEXRX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O8
Molecular Weight 328.31 g/mol
Exact Mass 328.11581759 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.16
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7476 74.76%
Caco-2 - 0.7777 77.77%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7640 76.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8342 83.42%
OATP1B3 inhibitior + 0.9496 94.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9574 95.74%
P-glycoprotein inhibitior - 0.9357 93.57%
P-glycoprotein substrate - 0.9382 93.82%
CYP3A4 substrate - 0.5340 53.40%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8610 86.10%
CYP3A4 inhibition - 0.9017 90.17%
CYP2C9 inhibition - 0.9026 90.26%
CYP2C19 inhibition - 0.9495 94.95%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.9326 93.26%
CYP2C8 inhibition - 0.8717 87.17%
CYP inhibitory promiscuity - 0.7195 71.95%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7030 70.30%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.8277 82.77%
Skin corrosion - 0.9666 96.66%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6341 63.41%
Micronuclear - 0.5567 55.67%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.7302 73.02%
Acute Oral Toxicity (c) III 0.7610 76.10%
Estrogen receptor binding - 0.6105 61.05%
Androgen receptor binding + 0.5859 58.59%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding - 0.4875 48.75%
Aromatase binding - 0.5539 55.39%
PPAR gamma - 0.7303 73.03%
Honey bee toxicity - 0.8337 83.37%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8105 81.05%
Fish aquatic toxicity - 0.4264 42.64%

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 97.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.62% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.39% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.51% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 87.41% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.77% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.05% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.32% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.52% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.48% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.63% 95.56%

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.
Panax ginseng

Cross-Links

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PubChem 14352557
LOTUS LTS0185301
wikiData Q105343664