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15-[3-(Diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic 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 e551577c-ab51-4cb0-99e4-78eb85d695f3
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H72N10O13S/c1-26(24-27(2)37(71-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-72(9)70)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)
InChI Key RUYWGLHBHWTKHT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N10O13S
Molecular Weight 1029.20 g/mol
Exact Mass 1028.50010356 g/mol
Topological Polar Surface Area (TPSA) 379.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.66
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-[3-(Diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4166 41.66%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9302 93.02%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.8622 86.22%
CYP3A4 substrate + 0.7405 74.05%
CYP2C9 substrate + 0.5788 57.88%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.8681 86.81%
CYP2C9 inhibition - 0.7150 71.50%
CYP2C19 inhibition - 0.6997 69.97%
CYP2D6 inhibition - 0.8645 86.45%
CYP1A2 inhibition - 0.7196 71.96%
CYP2C8 inhibition + 0.7950 79.50%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5847 58.47%
Eye corrosion - 0.9781 97.81%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7555 75.55%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6917 69.17%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5264 52.64%
skin sensitisation - 0.8210 82.10%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7512 75.12%
Acute Oral Toxicity (c) III 0.4596 45.96%
Estrogen receptor binding + 0.7441 74.41%
Androgen receptor binding + 0.7245 72.45%
Thyroid receptor binding + 0.6639 66.39%
Glucocorticoid receptor binding + 0.6678 66.78%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.7888 78.88%
Honey bee toxicity - 0.6810 68.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8354 83.54%

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 99.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL4072 P07858 Cathepsin B 96.71% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.17% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.80% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.60% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.19% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.51% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.07% 97.64%
CHEMBL1951 P21397 Monoamine oxidase A 91.35% 91.49%
CHEMBL3837 P07711 Cathepsin L 91.06% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.22% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.83% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.71% 91.71%
CHEMBL4644 P41968 Melanocortin receptor 3 88.08% 99.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.44% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.33% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 84.37% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.46% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.43% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.07% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.28% 90.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.13% 97.33%

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 162871426
LOTUS LTS0251434
wikiData Q104196968