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[Gly1,D-Asp3,Dhb7]MC-Rhar

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 011f5a77-11fa-4776-8843-d40e4b3da557
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-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/c1-6-31-42(66)55-26-40(64)58-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-10-11-21-53-47(49)50)43(67)59-32(29(4)41(65)60-35(45(69)70)19-20-38(62)56-31)18-17-27(2)23-28(3)37(73-5)24-30-13-8-7-9-14-30/h6-9,13-14,17-18,23,28-29,32-37H,10-12,15-16,19-22,24-26H2,1-5H3,(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,59,67)(H,60,65)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,27-23+,31-6?/t28-,29-,32-,33-,34-,35+,36+,37-/m0/s1
InChI Key XXDSTGLUHVLWDL-QXXCSYONSA-N
Popularity 3 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 -0.80
Atomic LogP (AlogP) -1.57
H-Bond Acceptor 12
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

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[Gly1,D-Asp(3),Dhb7]MC-Rhar

2D Structure

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2D Structure of [Gly1,D-Asp3,Dhb7]MC-Rhar

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6027 60.27%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8218 82.18%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8112 81.12%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9100 91.00%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8645 86.45%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 0.5747 57.47%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.9606 96.06%
CYP2C9 inhibition - 0.8301 83.01%
CYP2C19 inhibition - 0.8248 82.48%
CYP2D6 inhibition - 0.9016 90.16%
CYP1A2 inhibition - 0.8159 81.59%
CYP2C8 inhibition + 0.7668 76.68%
CYP inhibitory promiscuity - 0.9657 96.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6170 61.70%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7594 75.94%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6932 69.32%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.8328 83.28%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6691 66.91%
Acute Oral Toxicity (c) III 0.5210 52.10%
Estrogen receptor binding + 0.7580 75.80%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding + 0.6085 60.85%
Glucocorticoid receptor binding + 0.6216 62.16%
Aromatase binding + 0.6937 69.37%
PPAR gamma + 0.7640 76.40%
Honey bee toxicity - 0.6537 65.37%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4543 45.43%

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 99.93% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.35% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.17% 94.45%
CHEMBL3837 P07711 Cathepsin L 95.97% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.62% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.10% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 92.77% 92.97%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.30% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.02% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.66% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.43% 91.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.30% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.79% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.21% 90.08%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.13% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 87.08% 94.75%
CHEMBL2535 P11166 Glucose transporter 86.94% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.96% 95.89%
CHEMBL4072 P07858 Cathepsin B 83.08% 93.67%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.35% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.62% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.88% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.55% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.52% 93.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.38% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.32% 89.00%
CHEMBL1255126 O15151 Protein Mdm4 80.11% 90.20%

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 146683804
LOTUS LTS0168263
wikiData Q105343979