[2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-hydroxy-2-phenylpropanoate

Details

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Internal ID 3199e047-c5a4-4c18-9f05-eaa092a0fdef
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name [2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILES (Canonical) C1=CC=C(C=C1)C(CO)C(=O)OC2C(C(C(OC2O)CO)O)O
SMILES (Isomeric) C1=CC=C(C=C1)C(CO)C(=O)OC2C(C(C(OC2O)CO)O)O
InChI InChI=1S/C15H20O8/c16-6-9(8-4-2-1-3-5-8)14(20)23-13-12(19)11(18)10(7-17)22-15(13)21/h1-5,9-13,15-19,21H,6-7H2
InChI Key XWQIOGZOIREUJW-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 -1.10
Atomic LogP (AlogP) -1.89
H-Bond Acceptor 8
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 [2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-hydroxy-2-phenylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8952 89.52%
Caco-2 - 0.9089 90.89%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7531 75.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8913 89.13%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9256 92.56%
P-glycoprotein inhibitior - 0.9119 91.19%
P-glycoprotein substrate - 0.9627 96.27%
CYP3A4 substrate - 0.5412 54.12%
CYP2C9 substrate - 0.8044 80.44%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition - 0.9354 93.54%
CYP2C9 inhibition - 0.9147 91.47%
CYP2C19 inhibition - 0.9224 92.24%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.9523 95.23%
CYP2C8 inhibition - 0.9430 94.30%
CYP inhibitory promiscuity - 0.8187 81.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9258 92.58%
Skin irritation - 0.8680 86.80%
Skin corrosion - 0.9761 97.61%
Ames mutagenesis - 0.7870 78.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7327 73.27%
Micronuclear - 0.6741 67.41%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9103 91.03%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8531 85.31%
Acute Oral Toxicity (c) III 0.5025 50.25%
Estrogen receptor binding - 0.5500 55.00%
Androgen receptor binding - 0.6280 62.80%
Thyroid receptor binding - 0.6317 63.17%
Glucocorticoid receptor binding - 0.6263 62.63%
Aromatase binding - 0.6112 61.12%
PPAR gamma + 0.6280 62.80%
Honey bee toxicity - 0.7718 77.18%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity - 0.5990 59.90%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.74% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.99% 90.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.95% 94.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.76% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.19% 94.08%
CHEMBL2581 P07339 Cathepsin D 90.76% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.67% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.00% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.60% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.37% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.34% 96.00%
CHEMBL5028 O14672 ADAM10 81.55% 97.50%

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 14414509
LOTUS LTS0014686
wikiData Q105343723