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(2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid

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 c80cde4f-8dde-4c2d-b71c-ed3c34d82ec6
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H77N13O13/c1-27(23-28(2)38(74-6)24-31-13-9-8-10-14-31)17-18-32-29(3)41(66)60-35(47(73)75-7)19-20-40(65)62(5)37(26-63)45(70)56-30(4)42(67)59-34(16-12-22-55-49(52)53)44(69)61-36(46(71)72)25-39(64)57-33(43(68)58-32)15-11-21-54-48(50)51/h8-10,13-14,17-18,23,28-30,32-38,63H,11-12,15-16,19-22,24-26H2,1-7H3,(H,56,70)(H,57,64)(H,58,68)(H,59,67)(H,60,66)(H,61,69)(H,71,72)(H4,50,51,54)(H4,52,53,55)/b18-17+,27-23+/t28-,29-,30+,32-,33-,34-,35+,36+,37-,38-/m0/s1
InChI Key UVFIWEUXQRCIKL-CCQYIVTMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H77N13O13
Molecular Weight 1056.20 g/mol
Exact Mass 1055.57637956 g/mol
Topological Polar Surface Area (TPSA) 417.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -2.68
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5565 55.65%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6478 64.78%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9112 91.12%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8758 87.58%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.9156 91.56%
CYP2C9 inhibition - 0.7814 78.14%
CYP2C19 inhibition - 0.7898 78.98%
CYP2D6 inhibition - 0.8959 89.59%
CYP1A2 inhibition - 0.7577 75.77%
CYP2C8 inhibition + 0.7528 75.28%
CYP inhibitory promiscuity - 0.9758 97.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5882 58.82%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.7587 75.87%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6786 67.86%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5803 58.03%
Acute Oral Toxicity (c) III 0.3974 39.74%
Estrogen receptor binding + 0.7236 72.36%
Androgen receptor binding + 0.7127 71.27%
Thyroid receptor binding + 0.6502 65.02%
Glucocorticoid receptor binding + 0.6538 65.38%
Aromatase binding + 0.6900 69.00%
PPAR gamma + 0.7738 77.38%
Honey bee toxicity - 0.6868 68.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.5716 57.16%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.89% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.32% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.84% 93.67%
CHEMBL3837 P07711 Cathepsin L 96.18% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.11% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.87% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.31% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.12% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.31% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.92% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.32% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.86% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.46% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.16% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.83% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.39% 89.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.17% 91.71%
CHEMBL2535 P11166 Glucose transporter 83.14% 98.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.82% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.69% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.11% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.71% 94.75%
CHEMBL4644 P41968 Melanocortin receptor 3 80.71% 99.52%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.00% 96.47%

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.
Allium chinense

Cross-Links

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PubChem 163189999
LOTUS LTS0110167
wikiData Q105293146