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[ADMAdda5]MC-HilR

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 c8b62dd9-c6e4-4c68-878b-43a4e6e8a92c
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-[3-(diaminomethylideneamino)propyl]-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/C51H76N10O13/c1-11-27(2)25-39-48(69)60-42(50(72)73)31(6)44(65)57-37(18-15-23-54-51(52)53)47(68)56-36(20-19-28(3)24-29(4)40(74-34(9)62)26-35-16-13-12-14-17-35)30(5)43(64)58-38(49(70)71)21-22-41(63)61(10)33(8)46(67)55-32(7)45(66)59-39/h12-14,16-17,19-20,24,27,29-32,36-40,42H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-19+,28-24+/t27-,29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key SJPOBNMEGAYSAV-XZKVJARFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C51H76N10O13
Molecular Weight 1037.20 g/mol
Exact Mass 1036.55933252 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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DTXSID401334270

2D Structure

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2D Structure of [ADMAdda5]MC-HilR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4756 47.56%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5566 55.66%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8160 81.60%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9253 92.53%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.8576 85.76%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.6215 62.15%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8031 80.31%
CYP2C9 inhibition - 0.7085 70.85%
CYP2C19 inhibition - 0.6860 68.60%
CYP2D6 inhibition - 0.8797 87.97%
CYP1A2 inhibition - 0.7354 73.54%
CYP2C8 inhibition + 0.7968 79.68%
CYP inhibitory promiscuity - 0.9256 92.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5993 59.93%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7151 71.51%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6049 60.49%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6324 63.24%
Acute Oral Toxicity (c) I 0.6806 68.06%
Estrogen receptor binding + 0.7459 74.59%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding + 0.6518 65.18%
Glucocorticoid receptor binding + 0.6550 65.50%
Aromatase binding + 0.6800 68.00%
PPAR gamma + 0.7825 78.25%
Honey bee toxicity - 0.6866 68.66%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8436 84.36%

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 99.65% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.48% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.63% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.24% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.03% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.43% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.11% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.40% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.69% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.59% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.65% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.88% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.46% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.17% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.58% 100.00%
CHEMBL4644 P41968 Melanocortin receptor 3 83.39% 99.52%
CHEMBL221 P23219 Cyclooxygenase-1 82.66% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.59% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.58% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 82.09% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.02% 96.47%
CHEMBL2535 P11166 Glucose transporter 81.62% 98.75%

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 146684730
LOTUS LTS0027272
wikiData Q105254470