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[Gly1,D-Asp3,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

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Internal ID 8b99af9d-c176-4b71-b010-7733e67779c5
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2Z,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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/C47H70N10O12/c1-8-31-42(62)51-25-40(60)54-35(21-26(2)3)44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)55-32(29(6)41(61)56-34(45(65)66)18-19-38(58)52-31)17-16-27(4)22-28(5)37(69-7)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,26,28-29,32-37H,12,15,18-21,23-25H2,1-7H3,(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+,31-8-/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1
InChI Key JWJFTKPARURZJD-FZDKCKJMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70N10O12
Molecular Weight 967.10 g/mol
Exact Mass 966.51746771 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.03
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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DTXSID201335622

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7642 76.42%
Caco-2 - 0.8666 86.66%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7486 74.86%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9440 94.40%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate + 0.8702 87.02%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 0.5747 57.47%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.9392 93.92%
CYP2C9 inhibition - 0.7952 79.52%
CYP2C19 inhibition - 0.7615 76.15%
CYP2D6 inhibition - 0.9029 90.29%
CYP1A2 inhibition - 0.8273 82.73%
CYP2C8 inhibition + 0.7800 78.00%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6158 61.58%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7438 74.38%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.8242 82.42%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6898 68.98%
Acute Oral Toxicity (c) III 0.4500 45.00%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.7038 70.38%
Thyroid receptor binding + 0.6067 60.67%
Glucocorticoid receptor binding + 0.6379 63.79%
Aromatase binding + 0.6495 64.95%
PPAR gamma + 0.7941 79.41%
Honey bee toxicity - 0.6480 64.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.3859 38.59%

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 99.93% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL3837 P07711 Cathepsin L 98.02% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.48% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.36% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.26% 99.17%
CHEMBL3524 P56524 Histone deacetylase 4 93.10% 92.97%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.85% 85.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.35% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.29% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.08% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 91.24% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.89% 82.69%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.04% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.78% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.87% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.78% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.36% 90.08%
CHEMBL1255126 O15151 Protein Mdm4 86.30% 90.20%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.40% 97.14%
CHEMBL4072 P07858 Cathepsin B 83.99% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.52% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.90% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.58% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.49% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.43% 92.88%
CHEMBL1902 P62942 FK506-binding protein 1A 80.26% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 100.00%

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 146683799
LOTUS LTS0243949
wikiData Q105136186