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(Gly1,D-Asp3,ADMAdda5,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 ddffc542-a1f9-4c44-ad5f-7ae30aa676eb
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]-2-ethylidene-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/C49H73N13O13/c1-6-32-43(68)56-26-41(66)59-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-10-11-21-54-48(50)51)44(69)60-33(29(4)42(67)61-36(46(71)72)19-20-39(64)57-32)18-17-27(2)23-28(3)38(75-30(5)63)24-31-13-8-7-9-14-31/h6-9,13-14,17-18,23,28-29,33-38H,10-12,15-16,19-22,24-26H2,1-5H3,(H,56,68)(H,57,64)(H,58,65)(H,59,66)(H,60,69)(H,61,67)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,27-23+,32-6?/t28-,29-,33-,34-,35-,36+,37+,38-/m0/s1
InChI Key HCOCFOSTEQACBS-MUXJOVKDSA-N
Popularity 3 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) 433.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.65
H-Bond Acceptor 13
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

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DTXSID901335142

2D Structure

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2D Structure of (Gly1,D-Asp3,ADMAdda5,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 + 0.5991 59.91%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8360 83.60%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.8114 81.14%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9173 91.73%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.8638 86.38%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 0.5868 58.68%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.9438 94.38%
CYP2C9 inhibition - 0.8245 82.45%
CYP2C19 inhibition - 0.8234 82.34%
CYP2D6 inhibition - 0.9023 90.23%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.7772 77.72%
CYP inhibitory promiscuity - 0.9544 95.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6080 60.80%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7586 75.86%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7005 70.05%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.8333 83.33%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5864 58.64%
Acute Oral Toxicity (c) III 0.5337 53.37%
Estrogen receptor binding + 0.7503 75.03%
Androgen receptor binding + 0.6941 69.41%
Thyroid receptor binding + 0.6125 61.25%
Glucocorticoid receptor binding + 0.6530 65.30%
Aromatase binding + 0.6911 69.11%
PPAR gamma + 0.7593 75.93%
Honey bee toxicity - 0.6532 65.32%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7182 71.82%

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 99.87% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.12% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.47% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.92% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.03% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.67% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 93.26% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.82% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.41% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.22% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.04% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.26% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.95% 94.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.43% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.16% 90.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.21% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.12% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.95% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.70% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.78% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.03% 89.67%
CHEMBL4072 P07858 Cathepsin B 83.90% 93.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.08% 88.56%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.90% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.76% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.72% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.12% 95.93%

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 146683806
LOTUS LTS0179787
wikiData Q105025878