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[(3R,4R,5R,6R)-6-[[(2S,3aS,6R,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-1-[(2S,3R)-3-chloro-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate

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 cdecc5fa-96c9-4dbc-ab78-d9e3885ea02e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name [(3R,4R,5R,6R)-6-[[(2S,3aS,6R,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-1-[(2S,3R)-3-chloro-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H53ClN6O12S/c1-19(2)28(37)29(41-33(48)26(44)14-20-6-4-3-5-7-20)34(49)43-24-16-23(54-35-31(46)30(45)27(18-53-35)55-56(50,51)52)9-8-22(24)15-25(43)32(47)40-12-10-21-11-13-42(17-21)36(38)39/h3-7,11,19,22-31,35,44-46H,8-10,12-18H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)(H,50,51,52)/t22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,35+/m0/s1
InChI Key HYNIADFDZGMLAA-ZVMVZCEHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H53ClN6O12S
Molecular Weight 829.40 g/mol
Exact Mass 828.3130700 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.60
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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1963001-83-3

2D Structure

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2D Structure of [(3R,4R,5R,6R)-6-[[(2S,3aS,6R,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-1-[(2S,3R)-3-chloro-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8580 85.80%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3769 37.69%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.7654 76.54%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8959 89.59%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8731 87.31%
CYP3A4 substrate + 0.7500 75.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8460 84.60%
CYP3A4 inhibition - 0.7264 72.64%
CYP2C9 inhibition - 0.7175 71.75%
CYP2C19 inhibition - 0.6518 65.18%
CYP2D6 inhibition - 0.8633 86.33%
CYP1A2 inhibition - 0.7142 71.42%
CYP2C8 inhibition + 0.7456 74.56%
CYP inhibitory promiscuity - 0.8970 89.70%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5164 51.64%
Eye corrosion - 0.9762 97.62%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.7528 75.28%
Skin corrosion - 0.9084 90.84%
Ames mutagenesis - 0.5808 58.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6426 64.26%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6794 67.94%
skin sensitisation - 0.8181 81.81%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8605 86.05%
Acute Oral Toxicity (c) III 0.5688 56.88%
Estrogen receptor binding + 0.8446 84.46%
Androgen receptor binding + 0.6776 67.76%
Thyroid receptor binding - 0.4892 48.92%
Glucocorticoid receptor binding + 0.6679 66.79%
Aromatase binding + 0.5487 54.87%
PPAR gamma + 0.7778 77.78%
Honey bee toxicity - 0.6566 65.66%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9412 94.12%

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
CHEMBL204 P00734 Thrombin 99.87% 96.01%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.45% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.11% 95.58%
CHEMBL5028 O14672 ADAM10 94.83% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.83% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.79% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.20% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.96% 95.56%
CHEMBL4072 P07858 Cathepsin B 90.29% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.12% 91.11%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 89.93% 95.52%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.64% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.62% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.17% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.95% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.92% 95.89%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.37% 96.25%
CHEMBL2514 O95665 Neurotensin receptor 2 88.03% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.69% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.60% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.35% 97.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.57% 95.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.55% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.44% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 84.37% 98.59%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 84.19% 88.00%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 83.93% 92.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.51% 95.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.27% 90.24%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.11% 96.67%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.54% 85.31%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 81.37% 95.48%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.23% 98.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.89% 95.83%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.86% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.84% 97.64%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132550257
LOTUS LTS0059042
wikiData Q105035392