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8,15-Bis[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-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 5bd22f04-8287-4229-ba76-463555b98e93
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 8,15-bis[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-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/C48H73N13O12/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(64)59-35(45(69)70)19-20-39(63)61(6)30(5)42(66)55-29(4)41(65)58-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)
InChI Key UNKUVURYGRFCIZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H73N13O12
Molecular Weight 1024.20 g/mol
Exact Mass 1023.55016481 g/mol
Topological Polar Surface Area (TPSA) 408.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.62
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8,15-Bis[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-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 - 0.6687 66.87%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6916 69.16%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8817 88.17%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8630 86.30%
CYP3A4 substrate + 0.7356 73.56%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8920 89.20%
CYP2C9 inhibition - 0.7285 72.85%
CYP2C19 inhibition - 0.7406 74.06%
CYP2D6 inhibition - 0.8879 88.79%
CYP1A2 inhibition - 0.7477 74.77%
CYP2C8 inhibition + 0.7429 74.29%
CYP inhibitory promiscuity - 0.9511 95.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7579 75.79%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6813 68.13%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5639 56.39%
skin sensitisation - 0.8350 83.50%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7233 72.33%
Acute Oral Toxicity (c) I 0.5580 55.80%
Estrogen receptor binding + 0.7376 73.76%
Androgen receptor binding + 0.7280 72.80%
Thyroid receptor binding + 0.6438 64.38%
Glucocorticoid receptor binding + 0.6409 64.09%
Aromatase binding + 0.6909 69.09%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity - 0.6937 69.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7353 73.53%

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 99.88% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.22% 95.56%
CHEMBL3837 P07711 Cathepsin L 95.11% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.61% 86.33%
CHEMBL4072 P07858 Cathepsin B 94.17% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.32% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.31% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.27% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.78% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.61% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.88% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.82% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.94% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.52% 90.08%
CHEMBL1255126 O15151 Protein Mdm4 84.61% 90.20%
CHEMBL4644 P41968 Melanocortin receptor 3 84.31% 99.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.24% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.17% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.29% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.01% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.97% 95.50%

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 73802609
LOTUS LTS0034870
wikiData Q105276024