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[D-Asp3,D-MeO-Glu6]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 9ca757f0-d979-4e47-99d8-f61b87fe2081
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)OC)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)OC)C)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C49H74N10O12/c1-27(2)23-37-46(66)58-38(47(67)68)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)24-29(4)39(70-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(48(69)71-10)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,24,27,29-31,34-39H,7,14,17,20-23,25-26H2,1-6,8-10H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H4,50,51,52)/b19-18+,28-24+/t29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1
InChI Key TWEYNHXDPXMESM-QYZWFTJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H74N10O12
Molecular Weight 995.20 g/mol
Exact Mass 994.54876783 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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DTXSID201334529

2D Structure

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2D Structure of [D-Asp3,D-MeO-Glu6]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 + 0.5514 55.14%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6563 65.63%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8125 81.25%
OATP1B3 inhibitior + 0.9199 91.99%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9340 93.40%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.8834 88.34%
CYP3A4 substrate + 0.7449 74.49%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.8093 80.93%
CYP2C9 inhibition - 0.7209 72.09%
CYP2C19 inhibition - 0.6981 69.81%
CYP2D6 inhibition - 0.8869 88.69%
CYP1A2 inhibition - 0.7587 75.87%
CYP2C8 inhibition + 0.7797 77.97%
CYP inhibitory promiscuity - 0.9406 94.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6042 60.42%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.7595 75.95%
Skin corrosion - 0.9181 91.81%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5264 52.64%
skin sensitisation - 0.8306 83.06%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5909 59.09%
Acute Oral Toxicity (c) I 0.7449 74.49%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.6406 64.06%
Glucocorticoid receptor binding + 0.6499 64.99%
Aromatase binding + 0.6571 65.71%
PPAR gamma + 0.7896 78.96%
Honey bee toxicity - 0.6528 65.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9102 91.02%

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 99.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.32% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.14% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.24% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.07% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.94% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.92% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.06% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.96% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 91.71% 90.20%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.17% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.74% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.59% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.07% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.07% 91.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.37% 85.14%
CHEMBL2535 P11166 Glucose transporter 85.94% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.82% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.29% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.80% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.79% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.14% 89.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.04% 97.33%
CHEMBL4644 P41968 Melanocortin receptor 3 80.06% 99.52%

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 101644064
LOTUS LTS0200731
wikiData Q105265787