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Salinichelin C

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 28929d07-203f-41af-aeef-6a32d41d7616
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-(propanoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)-N-[3-[(2S,5S)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxypentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H48N10O10/c1-3-22(40)31-18(10-6-14-36(46)17(2)39)23(41)34-21(8-4-12-30-27(28)29)26(44)37(47)15-7-11-20-25(43)32-19(24(42)33-20)9-5-13-35(45)16-38/h16,18-21,45-47H,3-15H2,1-2H3,(H,31,40)(H,32,43)(H,33,42)(H,34,41)(H4,28,29,30)/t18-,19-,20-,21+/m0/s1
InChI Key VFZHLZUBKUUZOV-XSDIEEQYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48N10O10
Molecular Weight 672.70 g/mol
Exact Mass 672.35548777 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -2.95
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 22

Synonyms

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(2R)-2-(((2S)-5-(acetyl(hydroxy)amino)-2-(propanoylamino)pentanoyl)amino)-5-(diaminomethylideneamino)-N-(3-((2S,5S)-5-(3-(formyl(hydroxy)amino)propyl)-3,6-dioxopiperazin-2-yl)propyl)-N-hydroxypentanamide
(2R)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-(propanoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)-N-[3-[(2S,5S)-5-[3-[formyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxypentanamide
(2S)-N-((1R)-4-Carbamimidamido-1-((3-((2S,5S)-3,6-dihydroxy-5-(3-(N-hydroxyformamido)propyl)-2,5-dihydropyrazin-2-yl)propyl)(hydroxy)carbamoyl)butyl)-5-(N-hydroxyacetamido)-2-((1-hydroxypropylidene)amino)pentanimidate
(2S)-N-[(1R)-4-Carbamimidamido-1-({3-[(2S,5S)-3,6-dihydroxy-5-[3-(N-hydroxyformamido)propyl]-2,5-dihydropyrazin-2-yl]propyl}(hydroxy)carbamoyl)butyl]-5-(N-hydroxyacetamido)-2-[(1-hydroxypropylidene)amino]pentanimidate
RefChem:180946
CHEBI:219203
(2R)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-(propanoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)-N-[3-[(2S,5S)-5-[3-[ormyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxypentanamide

2D Structure

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2D Structure of Salinichelin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6179 61.79%
Caco-2 - 0.8514 85.14%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6509 65.09%
OATP2B1 inhibitior + 0.5709 57.09%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7058 70.58%
P-glycoprotein inhibitior + 0.7171 71.71%
P-glycoprotein substrate + 0.8533 85.33%
CYP3A4 substrate + 0.6727 67.27%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8448 84.48%
CYP3A4 inhibition - 0.9700 97.00%
CYP2C9 inhibition - 0.8224 82.24%
CYP2C19 inhibition - 0.8096 80.96%
CYP2D6 inhibition - 0.8962 89.62%
CYP1A2 inhibition - 0.8517 85.17%
CYP2C8 inhibition - 0.5604 56.04%
CYP inhibitory promiscuity - 0.9960 99.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5031 50.31%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7530 75.30%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6403 64.03%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8212 82.12%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6595 65.95%
Acute Oral Toxicity (c) III 0.5785 57.85%
Estrogen receptor binding + 0.7461 74.61%
Androgen receptor binding + 0.5266 52.66%
Thyroid receptor binding + 0.5561 55.61%
Glucocorticoid receptor binding + 0.5479 54.79%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.5978 59.78%
Honey bee toxicity - 0.8198 81.98%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.8400 84.00%

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
CHEMBL3837 P07711 Cathepsin L 99.00% 96.61%
CHEMBL2581 P07339 Cathepsin D 97.93% 98.95%
CHEMBL236 P41143 Delta opioid receptor 97.84% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.54% 99.17%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.32% 83.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.26% 98.05%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 89.81% 96.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.80% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 89.50% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.46% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.38% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.72% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.60% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.21% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.91% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.80% 96.47%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.74% 88.42%
CHEMBL259 P32245 Melanocortin receptor 4 86.58% 95.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.46% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 86.30% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.98% 89.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.70% 98.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.25% 94.66%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.01% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.82% 95.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.58% 97.23%
CHEMBL4644 P41968 Melanocortin receptor 3 82.41% 99.52%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.29% 93.56%
CHEMBL3784 Q09472 Histone acetyltransferase p300 81.13% 93.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.79% 97.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.56% 92.88%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.42% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.24% 97.29%

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 146684556
LOTUS LTS0005523
wikiData Q105285670