PlantaeDB Logo
Login Sign-up

[Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LR

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

Top
Internal ID 80ba6cb6-9479-4864-ac06-804fe6a6e1f4
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2Z,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-19-methyl-8-(2-methylpropyl)-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/C48H70N10O13/c1-8-32-43(64)52-25-41(62)55-36(21-26(2)3)45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)56-33(29(6)42(63)57-35(46(67)68)18-19-39(60)53-32)17-16-27(4)22-28(5)38(71-30(7)59)23-31-13-10-9-11-14-31/h8-11,13-14,16-17,22,26,28-29,33-38H,12,15,18-21,23-25H2,1-7H3,(H,52,64)(H,53,60)(H,54,61)(H,55,62)(H,56,65)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+,32-8-/t28-,29-,33-,34-,35+,36-,37+,38-/m0/s1
InChI Key KFIUIFFHYOQVQQ-LTBUHJIGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H70N10O13
Molecular Weight 995.10 g/mol
Exact Mass 994.51238233 g/mol
Topological Polar Surface Area (TPSA) 369.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

Top
DTXSID201335658
[Gly1,D-Asp(3),ADMAdda5,Dhb7]MC-LR

2D Structure

Top
2D Structure of [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-LR

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7668 76.68%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7617 76.17%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9453 94.53%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.8694 86.94%
CYP3A4 substrate + 0.7349 73.49%
CYP2C9 substrate - 0.5868 58.68%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.9229 92.29%
CYP2C9 inhibition - 0.7867 78.67%
CYP2C19 inhibition - 0.7594 75.94%
CYP2D6 inhibition - 0.9028 90.28%
CYP1A2 inhibition - 0.8209 82.09%
CYP2C8 inhibition + 0.7893 78.93%
CYP inhibitory promiscuity - 0.9361 93.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6087 60.87%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7510 75.10%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8239 82.39%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6059 60.59%
Acute Oral Toxicity (c) III 0.4644 46.44%
Estrogen receptor binding + 0.7804 78.04%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.6034 60.34%
Glucocorticoid receptor binding + 0.6424 64.24%
Aromatase binding + 0.6512 65.12%
PPAR gamma + 0.7928 79.28%
Honey bee toxicity - 0.6474 64.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7644 76.44%

Targets

Top

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 99.87% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.77% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.89% 85.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.24% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.25% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.90% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 93.56% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 93.25% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.20% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.63% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.17% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.16% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.74% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.92% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.30% 90.08%
CHEMBL2535 P11166 Glucose transporter 87.87% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.69% 90.71%
CHEMBL4072 P07858 Cathepsin B 84.78% 93.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.07% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.71% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.58% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.77% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 81.68% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 80.24% 90.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.22% 88.56%
CHEMBL1902 P62942 FK506-binding protein 1A 80.18% 97.05%

Plants that contains it

Top
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

Top
PubChem 146683801
LOTUS LTS0128891
wikiData Q105140403