[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-phenylpropanoate

Details

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Internal ID efa9920d-36d8-4a4f-b9d5-a0efeb71db67
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
IUPAC Name [(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-phenylpropanoate
SMILES (Canonical) CC(C1=CC=CC=C1)C(=O)OC2C(C(C(OC2O)CO)O)O
SMILES (Isomeric) C[C@@H](C1=CC=CC=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O
InChI InChI=1S/C15H20O7/c1-8(9-5-3-2-4-6-9)14(19)22-13-12(18)11(17)10(7-16)21-15(13)20/h2-6,8,10-13,15-18,20H,7H2,1H3/t8-,10+,11+,12-,13+,15+/m0/s1
InChI Key OMTUTBBMQLYDPD-LPGYXAIWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O7
Molecular Weight 312.31 g/mol
Exact Mass 312.12090297 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-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 - 0.8366 83.66%
Caco-2 - 0.9145 91.45%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7972 79.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9402 94.02%
P-glycoprotein inhibitior - 0.9168 91.68%
P-glycoprotein substrate - 0.9593 95.93%
CYP3A4 substrate - 0.5598 55.98%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.9191 91.91%
CYP2C9 inhibition - 0.9161 91.61%
CYP2C19 inhibition - 0.9491 94.91%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.9384 93.84%
CYP2C8 inhibition - 0.9607 96.07%
CYP inhibitory promiscuity - 0.7923 79.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7405 74.05%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9654 96.54%
Skin irritation - 0.8601 86.01%
Skin corrosion - 0.9725 97.25%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6384 63.84%
Micronuclear - 0.6241 62.41%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9230 92.30%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.8433 84.33%
Acute Oral Toxicity (c) III 0.6697 66.97%
Estrogen receptor binding - 0.5633 56.33%
Androgen receptor binding - 0.5625 56.25%
Thyroid receptor binding - 0.5678 56.78%
Glucocorticoid receptor binding - 0.6206 62.06%
Aromatase binding - 0.6603 66.03%
PPAR gamma - 0.6085 60.85%
Honey bee toxicity - 0.8992 89.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity - 0.5446 54.46%

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 97.22% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.10% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 90.14% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.59% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.89% 94.23%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.29% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.98% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.62% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.52% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 83.46% 95.93%

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 162872592
LOTUS LTS0039935
wikiData Q105194505