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[D-Leu1,D-Asp3]MC-RR

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 38ef1fdb-a932-40eb-b9a1-ff59856a17e2
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-5-(2-methylpropyl)-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)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)CC(C)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C51H79N13O12/c1-28(2)24-38-47(71)60-36(17-13-23-57-51(54)55)46(70)63-39(49(74)75)27-41(65)58-35(16-12-22-56-50(52)53)45(69)59-34(19-18-29(3)25-30(4)40(76-8)26-33-14-10-9-11-15-33)31(5)43(67)61-37(48(72)73)20-21-42(66)64(7)32(6)44(68)62-38/h9-11,14-15,18-19,25,28,30-31,34-40H,6,12-13,16-17,20-24,26-27H2,1-5,7-8H3,(H,58,65)(H,59,69)(H,60,71)(H,61,67)(H,62,68)(H,63,70)(H,72,73)(H,74,75)(H4,52,53,56)(H4,54,55,57)/b19-18+,29-25+/t30-,31-,34-,35-,36-,37+,38+,39+,40-/m0/s1
InChI Key UITNVKFCFUVOFG-JAQPLRKGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H79N13O12
Molecular Weight 1066.30 g/mol
Exact Mass 1065.59711501 g/mol
Topological Polar Surface Area (TPSA) 408.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.59
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 19

Synonyms

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DTXSID401334694

2D Structure

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2D Structure of [D-Leu1,D-Asp3]MC-RR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6398 63.98%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8231 82.31%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8749 87.49%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8691 86.91%
CYP3A4 substrate + 0.7355 73.55%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8163 81.63%
CYP2C9 inhibition - 0.7103 71.03%
CYP2C19 inhibition - 0.6965 69.65%
CYP2D6 inhibition - 0.8915 89.15%
CYP1A2 inhibition - 0.7588 75.88%
CYP2C8 inhibition + 0.7445 74.45%
CYP inhibitory promiscuity - 0.9480 94.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5900 59.00%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7568 75.68%
Skin corrosion - 0.9170 91.70%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6817 68.17%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8308 83.08%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7566 75.66%
Acute Oral Toxicity (c) I 0.6904 69.04%
Estrogen receptor binding + 0.6964 69.64%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding + 0.6519 65.19%
Glucocorticoid receptor binding + 0.6619 66.19%
Aromatase binding + 0.6893 68.93%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.6816 68.16%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8854 88.54%

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 99.61% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.43% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.36% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.70% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.12% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.03% 91.11%
CHEMBL4072 P07858 Cathepsin B 93.50% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.18% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.20% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.19% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.28% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.77% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.56% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 85.85% 90.20%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.77% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.64% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.29% 90.08%
CHEMBL4644 P41968 Melanocortin receptor 3 83.60% 99.52%
CHEMBL2535 P11166 Glucose transporter 83.24% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.72% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.07% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 80.25% 94.75%

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 146684770
LOTUS LTS0264694
wikiData Q104246710