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(D-Asp3)MC-RCit

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 8c2d9765-e997-4c5a-b1d7-cf4258bc9b45
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-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/C48H72N12O13/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(63)58-35(45(68)69)19-20-39(62)60(6)30(5)42(65)54-29(4)41(64)57-34(16-11-21-52-47(49)50)44(67)59-36(46(70)71)25-38(61)55-33(43(66)56-32)15-12-22-53-48(51)72/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,54,65)(H,55,61)(H,56,66)(H,57,64)(H,58,63)(H,59,67)(H,68,69)(H,70,71)(H4,49,50,52)(H3,51,53,72)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChI Key MWOUSUQNUHRYLP-LTPNNWFFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N12O13
Molecular Weight 1025.20 g/mol
Exact Mass 1024.53418040 g/mol
Topological Polar Surface Area (TPSA) 398.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.23
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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DTXSID901046670

2D Structure

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2D Structure of (D-Asp3)MC-RCit

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5407 54.07%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6601 66.01%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8659 86.59%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8878 88.78%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate + 0.5869 58.69%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.9120 91.20%
CYP2C9 inhibition - 0.7082 70.82%
CYP2C19 inhibition - 0.7407 74.07%
CYP2D6 inhibition - 0.8826 88.26%
CYP1A2 inhibition - 0.7310 73.10%
CYP2C8 inhibition + 0.7758 77.58%
CYP inhibitory promiscuity - 0.9310 93.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5931 59.31%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6494 64.94%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7567 75.67%
Acute Oral Toxicity (c) I 0.4220 42.20%
Estrogen receptor binding + 0.7442 74.42%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.6287 62.87%
Aromatase binding + 0.6894 68.94%
PPAR gamma + 0.7726 77.26%
Honey bee toxicity - 0.6690 66.90%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.3907 39.07%

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 99.95% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.32% 91.11%
CHEMBL4072 P07858 Cathepsin B 95.53% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.05% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.78% 99.17%
CHEMBL3837 P07711 Cathepsin L 93.77% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.06% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.44% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.73% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.95% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.95% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 89.40% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.67% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.55% 90.08%
CHEMBL4644 P41968 Melanocortin receptor 3 87.30% 99.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.29% 93.00%
CHEMBL2535 P11166 Glucose transporter 86.22% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.45% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.29% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.52% 99.23%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.08% 96.25%
CHEMBL255 P29275 Adenosine A2b receptor 81.53% 98.59%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.01% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.76% 85.14%

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 146683813
LOTUS LTS0095255
wikiData Q104246644