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2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate

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 f176f442-b185-4831-b44d-3974faf3c3d7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
IUPAC Name 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H34N2O9S/c1-12(26)16(24-21(31)14-7-5-9-25(14)2)20-18(29)17(28)19(30)23(34-20)35-11-10-33-22(32)13-6-3-4-8-15(13)27/h3-4,6,8,12,14,16-20,23,26-30H,5,7,9-11H2,1-2H3,(H,24,31)/t12-,14+,16-,17+,18-,19-,20+,23-/m1/s1
InChI Key YYUIVIDHYIOOCM-FWXYZYEUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34N2O9S
Molecular Weight 514.60 g/mol
Exact Mass 514.19850184 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.95
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9364 93.64%
Caco-2 - 0.8431 84.31%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4242 42.42%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.9008 90.08%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6446 64.46%
P-glycoprotein inhibitior - 0.6190 61.90%
P-glycoprotein substrate + 0.6884 68.84%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8130 81.30%
CYP3A4 inhibition - 0.8696 86.96%
CYP2C9 inhibition - 0.6990 69.90%
CYP2C19 inhibition - 0.7551 75.51%
CYP2D6 inhibition - 0.8142 81.42%
CYP1A2 inhibition - 0.8850 88.50%
CYP2C8 inhibition - 0.6672 66.72%
CYP inhibitory promiscuity - 0.8017 80.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6144 61.44%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9628 96.28%
Skin irritation - 0.7753 77.53%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7129 71.29%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8694 86.94%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6369 63.69%
Acute Oral Toxicity (c) III 0.6596 65.96%
Estrogen receptor binding + 0.7326 73.26%
Androgen receptor binding - 0.4815 48.15%
Thyroid receptor binding - 0.5312 53.12%
Glucocorticoid receptor binding - 0.5535 55.35%
Aromatase binding + 0.5211 52.11%
PPAR gamma + 0.6563 65.63%
Honey bee toxicity - 0.8276 82.76%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8529 85.29%

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
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.28% 90.17%
CHEMBL4208 P20618 Proteasome component C5 96.08% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.20% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.70% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.35% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.29% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.19% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.67% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.38% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.38% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.59% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.18% 99.23%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.83% 97.50%
CHEMBL2535 P11166 Glucose transporter 82.64% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.42% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.30% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.27% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.11% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.07% 95.17%

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 163039977
LOTUS LTS0116146
wikiData Q105368920