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[ADMAdda5]MC-HilHar

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 6019f057-3906-46fb-9cbb-086c34d5514c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-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/C52H78N10O13/c1-11-28(2)26-40-49(70)61-43(51(73)74)32(6)45(66)58-38(19-15-16-24-55-52(53)54)48(69)57-37(21-20-29(3)25-30(4)41(75-35(9)63)27-36-17-13-12-14-18-36)31(5)44(65)59-39(50(71)72)22-23-42(64)62(10)34(8)47(68)56-33(7)46(67)60-40/h12-14,17-18,20-21,25,28,30-33,37-41,43H,8,11,15-16,19,22-24,26-27H2,1-7,9-10H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-20+,29-25+/t28-,30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1
InChI Key MDHSZZGVMIHVMT-FEKRJCKDSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H78N10O13
Molecular Weight 1051.20 g/mol
Exact Mass 1050.57498258 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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DTXSID401046518

2D Structure

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2D Structure of [ADMAdda5]MC-HilHar

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4695 46.95%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6125 61.25%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9099 90.99%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8607 86.07%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate - 0.6215 62.15%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8215 82.15%
CYP2C9 inhibition - 0.7180 71.80%
CYP2C19 inhibition - 0.7167 71.67%
CYP2D6 inhibition - 0.8814 88.14%
CYP1A2 inhibition - 0.7242 72.42%
CYP2C8 inhibition + 0.7977 79.77%
CYP inhibitory promiscuity - 0.9401 94.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6020 60.20%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7051 70.51%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5924 59.24%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6410 64.10%
Acute Oral Toxicity (c) I 0.6119 61.19%
Estrogen receptor binding + 0.7285 72.85%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding + 0.6572 65.72%
Glucocorticoid receptor binding + 0.6716 67.16%
Aromatase binding + 0.6721 67.21%
PPAR gamma + 0.7929 79.29%
Honey bee toxicity - 0.6694 66.94%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9232 92.32%

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
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.76% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.96% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.17% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.24% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.40% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.42% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.18% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.64% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.34% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.39% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.25% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.12% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.54% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.04% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.22% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.54% 90.17%
CHEMBL4644 P41968 Melanocortin receptor 3 82.98% 99.52%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.61% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.42% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.21% 96.47%
CHEMBL2535 P11166 Glucose transporter 81.24% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 81.11% 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 146684732
LOTUS LTS0005283
wikiData Q105161730