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[4-[(2R)-3-[[(2R)-1-[(2S,3aS,6R,7aS)-2-[[(2S,3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] 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 3e02f74a-42c6-4029-b02b-3e806867ef06
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [4-[(2R)-3-[[(2R)-1-[(2S,3aS,6R,7aS)-2-[[(2S,3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)/t20-,22+,24+,25+,26-,27-,28+,31-/m0/s1
InChI Key GIQUSRUOIKSAJD-CBJKZDNOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44N6O11S
Molecular Weight 732.80 g/mol
Exact Mass 732.27887741 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[(2R)-3-[[(2R)-1-[(2S,3aS,6R,7aS)-2-[[(2S,3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] 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 - 0.6009 60.09%
Caco-2 - 0.8827 88.27%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4243 42.43%
OATP2B1 inhibitior + 0.5644 56.44%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7487 74.87%
P-glycoprotein inhibitior + 0.7211 72.11%
P-glycoprotein substrate + 0.8439 84.39%
CYP3A4 substrate + 0.7262 72.62%
CYP2C9 substrate - 0.7972 79.72%
CYP2D6 substrate - 0.7825 78.25%
CYP3A4 inhibition - 0.9257 92.57%
CYP2C9 inhibition - 0.7778 77.78%
CYP2C19 inhibition - 0.7412 74.12%
CYP2D6 inhibition - 0.8557 85.57%
CYP1A2 inhibition - 0.7810 78.10%
CYP2C8 inhibition + 0.6635 66.35%
CYP inhibitory promiscuity - 0.9492 94.92%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6108 61.08%
Carcinogenicity (trinary) Non-required 0.5908 59.08%
Eye corrosion - 0.9778 97.78%
Eye irritation - 0.9173 91.73%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9120 91.20%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5431 54.31%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.5984 59.84%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7404 74.04%
Acute Oral Toxicity (c) III 0.5783 57.83%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7241 72.41%
Thyroid receptor binding + 0.5139 51.39%
Glucocorticoid receptor binding + 0.6172 61.72%
Aromatase binding + 0.5462 54.62%
PPAR gamma + 0.7226 72.26%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8718 87.18%

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 97.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 96.24% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 95.72% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.59% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.38% 95.89%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 95.34% 82.86%
CHEMBL221 P23219 Cyclooxygenase-1 94.73% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 94.27% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.56% 95.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 93.50% 96.03%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.99% 93.10%
CHEMBL1801 P00747 Plasminogen 92.78% 92.44%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.51% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.44% 91.11%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 90.70% 97.79%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 89.89% 83.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.65% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.56% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.17% 97.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.49% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.38% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.33% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.25% 94.66%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.15% 98.33%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 86.05% 95.61%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.01% 95.83%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.81% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.81% 97.14%
CHEMBL3384 Q16512 Protein kinase N1 85.38% 80.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.15% 94.33%
CHEMBL4393 P39900 Matrix metalloproteinase 12 85.00% 92.22%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.94% 97.21%
CHEMBL205 P00918 Carbonic anhydrase II 84.89% 98.44%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.57% 95.58%
CHEMBL238 Q01959 Dopamine transporter 84.30% 95.88%
CHEMBL4123 P30989 Neurotensin receptor 1 84.25% 96.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.72% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.64% 95.93%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.39% 96.67%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.53% 89.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.77% 89.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.23% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.00% 100.00%

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 162950273
LOTUS LTS0051369
wikiData Q105009155