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[D-Asp3]MC-RW

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 fc51b33c-68cc-40c1-9584-51c9f6c45128
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-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/C53H71N11O12/c1-29(24-30(2)43(76-7)25-34-14-9-8-10-15-34)19-20-37-31(3)46(67)62-40(51(72)73)21-22-45(66)64(6)33(5)48(69)58-32(4)47(68)61-39(18-13-23-56-53(54)55)49(70)63-42(52(74)75)27-44(65)59-41(50(71)60-37)26-35-28-57-38-17-12-11-16-36(35)38/h8-12,14-17,19-20,24,28,30-32,37,39-43,57H,5,13,18,21-23,25-27H2,1-4,6-7H3,(H,58,69)(H,59,65)(H,60,71)(H,61,68)(H,62,67)(H,63,70)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,29-24+/t30-,31-,32+,37-,39-,40+,41-,42+,43-/m0/s1
InChI Key XWXSIKQZRUZBPD-DUJZQNBCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C53H71N11O12
Molecular Weight 1054.20 g/mol
Exact Mass 1053.52836674 g/mol
Topological Polar Surface Area (TPSA) 359.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [D-Asp3]MC-RW

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6566 65.66%
Caco-2 - 0.8662 86.62%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5822 58.22%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9030 90.30%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.8657 86.57%
CYP3A4 substrate + 0.7559 75.59%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.6990 69.90%
CYP2C9 inhibition - 0.7085 70.85%
CYP2C19 inhibition - 0.7015 70.15%
CYP2D6 inhibition - 0.8669 86.69%
CYP1A2 inhibition - 0.6900 69.00%
CYP2C8 inhibition + 0.7852 78.52%
CYP inhibitory promiscuity - 0.7091 70.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5590 55.90%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6714 67.14%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5413 54.13%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7676 76.76%
Acute Oral Toxicity (c) III 0.3888 38.88%
Estrogen receptor binding + 0.7366 73.66%
Androgen receptor binding + 0.7178 71.78%
Thyroid receptor binding + 0.6733 67.33%
Glucocorticoid receptor binding + 0.6807 68.07%
Aromatase binding + 0.6724 67.24%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.6523 65.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9260 92.60%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.04% 91.49%
CHEMBL3837 P07711 Cathepsin L 98.02% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.74% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.25% 97.64%
CHEMBL4644 P41968 Melanocortin receptor 3 96.63% 99.52%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.55% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.60% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.90% 91.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.88% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.77% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.63% 86.33%
CHEMBL4072 P07858 Cathepsin B 90.91% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.77% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 90.26% 94.75%
CHEMBL2535 P11166 Glucose transporter 89.77% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.26% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 88.83% 90.20%
CHEMBL217 P14416 Dopamine D2 receptor 88.33% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.74% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.94% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.63% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.12% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 84.49% 98.59%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.39% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.23% 95.50%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.23% 90.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.74% 95.00%
CHEMBL3891 P07384 Calpain 1 81.57% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.63% 96.47%

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 146683814
LOTUS LTS0028020
wikiData Q104246690