PlantaeDB Logo
Login Sign-up

[D-Asp3]MC-EE

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 6b61a92b-fd26-4d64-906d-ff5ba41d90dc
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-8,15-bis(2-carboxyethyl)-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/C46H63N7O16/c1-24(21-25(2)35(69-7)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)51-33(45(65)66)15-18-37(55)53(6)28(5)42(62)47-27(4)41(61)50-32(17-20-39(58)59)44(64)52-34(46(67)68)23-36(54)48-31(43(63)49-30)16-19-38(56)57/h8-14,21,25-27,30-35H,5,15-20,22-23H2,1-4,6-7H3,(H,47,62)(H,48,54)(H,49,63)(H,50,61)(H,51,60)(H,52,64)(H,56,57)(H,58,59)(H,65,66)(H,67,68)/b14-13+,24-21+/t25-,26-,27+,30-,31-,32-,33+,34+,35-/m0/s1
InChI Key RRMMYXRMUVPVRF-NSKJAONYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H63N7O16
Molecular Weight 970.00 g/mol
Exact Mass 969.43312895 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.00
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

Top
DTXSID301334003

2D Structure

Top
2D Structure of [D-Asp3]MC-EE

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6078 60.78%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7690 76.90%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8196 81.96%
OATP1B3 inhibitior + 0.8938 89.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.8783 87.83%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.8275 82.75%
CYP3A4 substrate + 0.7262 72.62%
CYP2C9 substrate + 0.5710 57.10%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.6192 61.92%
CYP2C9 inhibition - 0.7546 75.46%
CYP2C19 inhibition - 0.7759 77.59%
CYP2D6 inhibition - 0.8951 89.51%
CYP1A2 inhibition - 0.8145 81.45%
CYP2C8 inhibition + 0.6934 69.34%
CYP inhibitory promiscuity - 0.8253 82.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6228 62.28%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6702 67.02%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6014 60.14%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8987 89.87%
Acute Oral Toxicity (c) III 0.5525 55.25%
Estrogen receptor binding + 0.7884 78.84%
Androgen receptor binding + 0.7502 75.02%
Thyroid receptor binding + 0.6001 60.01%
Glucocorticoid receptor binding + 0.6250 62.50%
Aromatase binding + 0.6011 60.11%
PPAR gamma + 0.7727 77.27%
Honey bee toxicity - 0.6933 69.33%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8458 84.58%

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
CHEMBL2581 P07339 Cathepsin D 99.91% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.80% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.37% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.44% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.74% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.69% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.59% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.44% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 87.33% 90.20%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.56% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.03% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.63% 94.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.52% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.39% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.30% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.50% 97.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.29% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.29% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.99% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.89% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.78% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.83% 93.00%
CHEMBL3837 P07711 Cathepsin L 80.43% 96.61%

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 146683811
LOTUS LTS0145860
wikiData Q104246577