Methyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate

Details

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Internal ID 24f4eac7-3ee4-48d4-b4d0-d488029f861e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name methyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
SMILES (Canonical) COC(=O)CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) COC(=O)CC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C15H20O9/c1-22-11(18)5-7-4-8(17)2-3-9(7)23-15-14(21)13(20)12(19)10(6-16)24-15/h2-4,10,12-17,19-21H,5-6H2,1H3
InChI Key AYMJCHHSHFRKRI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O9
Molecular Weight 344.31 g/mol
Exact Mass 344.11073221 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.71
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5850 58.50%
Caco-2 - 0.8806 88.06%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6569 65.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8871 88.71%
OATP1B3 inhibitior + 0.9544 95.44%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8016 80.16%
P-glycoprotein inhibitior - 0.9310 93.10%
P-glycoprotein substrate - 0.8293 82.93%
CYP3A4 substrate + 0.5380 53.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.9037 90.37%
CYP2C9 inhibition - 0.8904 89.04%
CYP2C19 inhibition - 0.9201 92.01%
CYP2D6 inhibition - 0.9237 92.37%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition + 0.4606 46.06%
CYP inhibitory promiscuity - 0.7590 75.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7612 76.12%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9338 93.38%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5447 54.47%
Micronuclear - 0.5767 57.67%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.4503 45.03%
Acute Oral Toxicity (c) III 0.7729 77.29%
Estrogen receptor binding - 0.5082 50.82%
Androgen receptor binding - 0.6218 62.18%
Thyroid receptor binding - 0.6560 65.60%
Glucocorticoid receptor binding + 0.5451 54.51%
Aromatase binding - 0.5619 56.19%
PPAR gamma - 0.5750 57.50%
Honey bee toxicity - 0.8743 87.43%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7449 74.49%
Fish aquatic toxicity + 0.6456 64.56%

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 97.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.42% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.63% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.88% 85.14%
CHEMBL2581 P07339 Cathepsin D 88.89% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.43% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 86.10% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.06% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.88% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.87% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.38% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.11% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.52% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.14% 90.71%

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.
Pyrola japonica

Cross-Links

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PubChem 72771925
LOTUS LTS0260149
wikiData Q104921217