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2-[3,4,5-Trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-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 ca0dab89-de24-4578-935b-6f9bd289bd6e
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-[3,4,5-trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-2-hydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H37N3O9S/c1-12(34-3)17(26-22(32)15-5-4-8-27(15)2)21-19(30)18(29)20(31)24(36-21)37-10-9-35-23(33)14-7-6-13(25)11-16(14)28/h6-7,11-12,15,17-21,24,28-31H,4-5,8-10,25H2,1-3H3,(H,26,32)
InChI Key PMNDUKRGXDVYTL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H37N3O9S
Molecular Weight 543.60 g/mol
Exact Mass 543.22505094 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.71
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,4,5-Trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 4-amino-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 - 0.9425 94.25%
Caco-2 - 0.8275 82.75%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.3431 34.31%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4914 49.14%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7828 78.28%
CYP3A4 substrate + 0.6925 69.25%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8218 82.18%
CYP3A4 inhibition - 0.6667 66.67%
CYP2C9 inhibition - 0.7687 76.87%
CYP2C19 inhibition - 0.8370 83.70%
CYP2D6 inhibition - 0.8323 83.23%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition - 0.6086 60.86%
CYP inhibitory promiscuity - 0.8401 84.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5800 58.00%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9533 95.33%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6180 61.80%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8659 86.59%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8224 82.24%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.6433 64.33%
Thyroid receptor binding - 0.5077 50.77%
Glucocorticoid receptor binding + 0.5583 55.83%
Aromatase binding + 0.5626 56.26%
PPAR gamma + 0.7128 71.28%
Honey bee toxicity - 0.8309 83.09%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8836 88.36%

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 99.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL4208 P20618 Proteasome component C5 96.55% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.42% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.24% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.64% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.52% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.48% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 91.91% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.50% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.95% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 86.44% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 85.25% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 85.21% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.04% 98.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.67% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.62% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.21% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.68% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.94% 94.73%
CHEMBL2535 P11166 Glucose transporter 81.29% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.19% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.13% 93.56%

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.
There are no matching plants.

Cross-Links

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PubChem 162816414
LOTUS LTS0121714
wikiData Q104195039