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[Gly1,D-Asp3,ADMAdda5]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 7256d49b-451a-4a84-b9c6-8e4d4b91bc6d
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[3-(diaminomethylideneamino)propyl]-1,19-dimethyl-2-methylidene-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)CC(NC(=O)C(NC(=O)CNC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)CCCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI InChI=1S/C49H73N13O13/c1-27(23-28(2)38(75-31(5)63)24-32-13-8-7-9-14-32)17-18-33-29(3)42(67)60-36(46(71)72)19-20-41(66)62(6)30(4)43(68)56-26-40(65)58-35(16-12-22-55-49(52)53)45(70)61-37(47(73)74)25-39(64)57-34(44(69)59-33)15-10-11-21-54-48(50)51/h7-9,13-14,17-18,23,28-29,33-38H,4,10-12,15-16,19-22,24-26H2,1-3,5-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,27-23+/t28-,29-,33-,34-,35-,36+,37+,38-/m0/s1
InChI Key DXQGDFJSROTNES-RFXBWKCSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H73N13O13
Molecular Weight 1052.20 g/mol
Exact Mass 1051.54507943 g/mol
Topological Polar Surface Area (TPSA) 425.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.70
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [Gly1,D-Asp3,ADMAdda5]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 - 0.6310 63.10%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7109 71.09%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8954 89.54%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.8692 86.92%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.6215 62.15%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.9167 91.67%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.7849 78.49%
CYP2D6 inhibition - 0.8870 88.70%
CYP1A2 inhibition - 0.7535 75.35%
CYP2C8 inhibition + 0.7618 76.18%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5905 59.05%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6639 66.39%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6869 68.69%
Acute Oral Toxicity (c) I 0.4198 41.98%
Estrogen receptor binding + 0.7011 70.11%
Androgen receptor binding + 0.7081 70.81%
Thyroid receptor binding + 0.6337 63.37%
Glucocorticoid receptor binding + 0.6456 64.56%
Aromatase binding + 0.6964 69.64%
PPAR gamma + 0.7330 73.30%
Honey bee toxicity - 0.6713 67.13%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7871 78.71%

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 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.62% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.12% 96.61%
CHEMBL4072 P07858 Cathepsin B 95.37% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.99% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.14% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.52% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.98% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.98% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.04% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.89% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.98% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.97% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.74% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.42% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.31% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 83.99% 98.59%
CHEMBL2535 P11166 Glucose transporter 83.05% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.36% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.07% 91.71%
CHEMBL3524 P56524 Histone deacetylase 4 80.75% 92.97%

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 146683839
LOTUS LTS0110029
wikiData Q105104619