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8,15-Bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-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 4dc429e2-92b4-4497-9dd0-5828849ebd55
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-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/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)
InChI Key JIVQGWHGELHXHV-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) 416.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.57
H-Bond Acceptor 12
H-Bond Donor 13
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]-2-ethylidene-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-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 + 0.5745 57.45%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8037 80.37%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8062 80.62%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8920 89.20%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.8540 85.40%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 0.5747 57.47%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.9498 94.98%
CYP2C9 inhibition - 0.8156 81.56%
CYP2C19 inhibition - 0.7969 79.69%
CYP2D6 inhibition - 0.9113 91.13%
CYP1A2 inhibition - 0.8161 81.61%
CYP2C8 inhibition + 0.7583 75.83%
CYP inhibitory promiscuity - 0.9553 95.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6162 61.62%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7176 71.76%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5932 59.32%
skin sensitisation - 0.8320 83.20%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6110 61.10%
Acute Oral Toxicity (c) III 0.4683 46.83%
Estrogen receptor binding + 0.7649 76.49%
Androgen receptor binding + 0.7164 71.64%
Thyroid receptor binding + 0.6315 63.15%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.6924 69.24%
PPAR gamma + 0.7813 78.13%
Honey bee toxicity - 0.6714 67.14%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.5295 52.95%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.44% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.40% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.06% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.86% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.32% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.49% 95.89%
CHEMBL3837 P07711 Cathepsin L 92.87% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.81% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.54% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.54% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.20% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.41% 91.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.70% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.97% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 89.04% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.87% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.13% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 87.13% 90.20%
CHEMBL2535 P11166 Glucose transporter 86.92% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.87% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.18% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.72% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 81.94% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.75% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.75% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.66% 93.00%
CHEMBL233 P35372 Mu opioid receptor 80.56% 97.93%

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.
There are no matching plants.

Cross-Links

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PubChem 91977111
LOTUS LTS0009724
wikiData Q104169581