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Silalthride

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 a7e7c771-0b02-4787-8fa3-cb34304cdef8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
SMILES (Canonical) CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)N
SMILES (Isomeric) C[C@H]([C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N)O
InChI InChI=1S/C52H89N11O14/c1-28(2)24-37(46(70)57-35(20-21-41(66)67)44(68)58-36(52(76)77)19-13-15-23-54)59-48(72)39(26-30(5)6)62-51(75)43(32(8)65)63-45(69)34(18-12-14-22-53)56-49(73)40(27-33-16-10-9-11-17-33)60-47(71)38(25-29(3)4)61-50(74)42(55)31(7)64/h9-11,16-17,28-32,34-40,42-43,64-65H,12-15,18-27,53-55H2,1-8H3,(H,56,73)(H,57,70)(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,75)(H,63,69)(H,66,67)(H,76,77)/t31-,32-,34-,35+,36+,37-,38-,39+,40+,42-,43-/m1/s1
InChI Key AAIQEFZBXJTIQR-NYDWXMBXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H89N11O14
Molecular Weight 1092.30 g/mol
Exact Mass 1091.65904656 g/mol
Topological Polar Surface Area (TPSA) 426.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -1.46
H-Bond Acceptor 15
H-Bond Donor 15
Rotatable Bonds 38

Synonyms

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(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
(2S)-6-amino-2-(((2S)-2-(((2R)-2-(((2S)-2-(((2R,3R)-2-(((2R)-6-amino-2-(((2S)-2-(((2R)-2-(((2R,3R)-2-amino-3-hydroxybutanoyl)amino)-4-methylpentanoyl)amino)-3-phenylpropanoyl)amino)hexanoyl)amino)-3-hydroxybutanoyl)amino)-4-methylpentanoyl)amino)-4-methylpentanoyl)amino)-4-carboxybutanoyl)amino)hexanoic acid
RefChem:182836
(2S)-6-Amino-2-(((2S)-2-(((2R)-2-(((2S)-2-(((2R,3R)-2-(((2R)-6-amino-2-(((2S)-2-(((2R)-2-(((2R,3R)-2-amino-1,3-dihydroxybutylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxy-3-phenylpropylidene)amino)-1-hydroxyhexylidene)amino)-1,3-dihydroxybutylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-4-carboxy-1-hydroxybutylidene)amino)hexanoate
(2S)-6-Amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R,3R)-2-{[(2R)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}hexanoate
CHEBI:226503

2D Structure

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2D Structure of Silalthride

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5858 58.58%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6874 68.74%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.9225 92.25%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9421 94.21%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.7895 78.95%
CYP3A4 substrate + 0.6244 62.44%
CYP2C9 substrate - 0.5996 59.96%
CYP2D6 substrate - 0.7717 77.17%
CYP3A4 inhibition - 0.8468 84.68%
CYP2C9 inhibition - 0.9218 92.18%
CYP2C19 inhibition - 0.8351 83.51%
CYP2D6 inhibition - 0.9040 90.40%
CYP1A2 inhibition - 0.8989 89.89%
CYP2C8 inhibition - 0.6587 65.87%
CYP inhibitory promiscuity - 0.9633 96.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8511 85.11%
Carcinogenicity (trinary) Non-required 0.6798 67.98%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.8451 84.51%
Skin corrosion - 0.9537 95.37%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6473 64.73%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5141 51.41%
skin sensitisation - 0.9100 91.00%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.6373 63.73%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6538 65.38%
Acute Oral Toxicity (c) III 0.6731 67.31%
Estrogen receptor binding + 0.7648 76.48%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5968 59.68%
Aromatase binding + 0.6912 69.12%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.9228 92.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.5674 56.74%

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 99.76% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.55% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 98.66% 83.82%
CHEMBL1255126 O15151 Protein Mdm4 98.60% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.06% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.05% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.05% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.91% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.25% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.95% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 91.40% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.25% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.48% 97.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.38% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.14% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.42% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 84.91% 94.73%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 84.81% 92.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.59% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.19% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.39% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.67% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.79% 96.90%
CHEMBL5028 O14672 ADAM10 80.15% 97.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 80.07% 98.94%

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 146682176
LOTUS LTS0122028
wikiData Q104907943