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8-Benzyl-15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-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 c306d652-c0c8-4968-90ab-a2893cba16c6
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 8-benzyl-15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-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/C52H72N10O12/c1-29(26-30(2)41(74-8)28-36-18-13-10-14-19-36)21-22-37-31(3)44(64)59-39(50(70)71)23-24-42(63)62(7)34(6)47(67)56-33(5)46(66)60-40(27-35-16-11-9-12-17-35)49(69)61-43(51(72)73)32(4)45(65)58-38(48(68)57-37)20-15-25-55-52(53)54/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,64)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)
InChI Key NCIZAPYSXYPFOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H72N10O12
Molecular Weight 1029.20 g/mol
Exact Mass 1028.53311777 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.81
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Benzyl-15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-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 - 0.7216 72.16%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6322 63.22%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9070 90.70%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8576 85.76%
CYP3A4 substrate + 0.7387 73.87%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.7424 74.24%
CYP2C9 inhibition - 0.7107 71.07%
CYP2C19 inhibition - 0.7018 70.18%
CYP2D6 inhibition - 0.8742 87.42%
CYP1A2 inhibition - 0.7584 75.84%
CYP2C8 inhibition + 0.7722 77.22%
CYP inhibitory promiscuity - 0.8934 89.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5920 59.20%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7387 73.87%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5764 57.64%
skin sensitisation - 0.8385 83.85%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7395 73.95%
Acute Oral Toxicity (c) I 0.6076 60.76%
Estrogen receptor binding + 0.7420 74.20%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding + 0.6714 67.14%
Glucocorticoid receptor binding + 0.6884 68.84%
Aromatase binding + 0.6430 64.30%
PPAR gamma + 0.7960 79.60%
Honey bee toxicity - 0.6967 69.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8653 86.53%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL4072 P07858 Cathepsin B 96.30% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.17% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.29% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.70% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.89% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.11% 95.89%
CHEMBL3837 P07711 Cathepsin L 91.73% 96.61%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.97% 91.71%
CHEMBL4644 P41968 Melanocortin receptor 3 90.13% 99.52%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.07% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.52% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.78% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.57% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.09% 93.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.82% 91.49%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.12% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.94% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.09% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.72% 85.14%
CHEMBL1255126 O15151 Protein Mdm4 82.53% 90.20%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.26% 90.08%
CHEMBL2535 P11166 Glucose transporter 80.82% 98.75%

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 162918923
LOTUS LTS0095156
wikiData Q104172295