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18-(6-Acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[4-(diaminomethylideneamino)butyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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 15f94410-01ee-483c-bd56-e87cfb0092f0
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 18-(6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[4-(diaminomethylideneamino)butyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C
SMILES (Isomeric) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C
InChI InChI=1S/C51H76N10O13/c1-27(2)24-39-48(69)60-42(50(72)73)31(6)44(65)57-37(18-14-15-23-54-51(52)53)47(68)56-36(20-19-28(3)25-29(4)40(74-34(9)62)26-35-16-12-11-13-17-35)30(5)43(64)58-38(49(70)71)21-22-41(63)61(10)33(8)46(67)55-32(7)45(66)59-39/h11-13,16-17,19-20,25,27,29-32,36-40,42H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)
InChI Key HSOIUAGRQAPKJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H76N10O13
Molecular Weight 1037.20 g/mol
Exact Mass 1036.55933252 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.93
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 18-(6-Acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[4-(diaminomethylideneamino)butyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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 - 0.5289 52.89%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6539 65.39%
OATP2B1 inhibitior - 0.8542 85.42%
OATP1B1 inhibitior + 0.8188 81.88%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8962 89.62%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.8687 86.87%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 0.6215 62.15%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8120 81.20%
CYP2C9 inhibition - 0.7327 73.27%
CYP2C19 inhibition - 0.7215 72.15%
CYP2D6 inhibition - 0.8900 89.00%
CYP1A2 inhibition - 0.7490 74.90%
CYP2C8 inhibition + 0.7840 78.40%
CYP inhibitory promiscuity - 0.9517 95.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6090 60.90%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6389 63.89%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6863 68.63%
Acute Oral Toxicity (c) I 0.7521 75.21%
Estrogen receptor binding + 0.7362 73.62%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.6612 66.12%
Glucocorticoid receptor binding + 0.6753 67.53%
Aromatase binding + 0.6579 65.79%
PPAR gamma + 0.7999 79.99%
Honey bee toxicity - 0.6604 66.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9274 92.74%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.49% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.31% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.60% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.56% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.43% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.31% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.37% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.74% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.69% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.35% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.81% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.26% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.76% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.53% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 83.75% 94.75%
CHEMBL1255126 O15151 Protein Mdm4 83.09% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.40% 96.47%
CHEMBL4644 P41968 Melanocortin receptor 3 81.88% 99.52%
CHEMBL2535 P11166 Glucose transporter 81.71% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.91% 93.56%

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 72738892
LOTUS LTS0251725
wikiData Q105110361