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[D-Met1,D-Asp3]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 1d7ef8f7-964a-46d9-9506-ab40f503e7f3
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic 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)O)C)CCSC)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)O)C)CCSC)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/C50H76N10O12S/c1-28(2)24-38-47(67)59-39(49(70)71)27-41(61)54-35(16-13-22-53-50(51)52)45(65)55-34(18-17-29(3)25-30(4)40(72-8)26-33-14-11-10-12-15-33)31(5)43(63)57-37(48(68)69)19-20-42(62)60(7)32(6)44(64)56-36(21-23-73-9)46(66)58-38/h10-12,14-15,17-18,25,28,30-31,34-40H,6,13,16,19-24,26-27H2,1-5,7-9H3,(H,54,61)(H,55,65)(H,56,64)(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b18-17+,29-25+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1
InChI Key AKMHMZBZMVAHQA-OWQGMYRZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H76N10O12S
Molecular Weight 1041.30 g/mol
Exact Mass 1040.53648907 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.11
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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DTXSID001046423

2D Structure

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2D Structure of [D-Met1,D-Asp3]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 - 0.5000 50.00%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5931 59.31%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8119 81.19%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9466 94.66%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8718 87.18%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate + 0.7740 77.40%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.8731 87.31%
CYP2C9 inhibition - 0.7358 73.58%
CYP2C19 inhibition - 0.7121 71.21%
CYP2D6 inhibition - 0.8925 89.25%
CYP1A2 inhibition - 0.7681 76.81%
CYP2C8 inhibition + 0.7965 79.65%
CYP inhibitory promiscuity - 0.9663 96.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5894 58.94%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6991 69.91%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8282 82.82%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6884 68.84%
Acute Oral Toxicity (c) I 0.5561 55.61%
Estrogen receptor binding + 0.7293 72.93%
Androgen receptor binding + 0.7186 71.86%
Thyroid receptor binding + 0.6445 64.45%
Glucocorticoid receptor binding + 0.6557 65.57%
Aromatase binding + 0.6572 65.72%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.6467 64.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8965 89.65%

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 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.61% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.54% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.37% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.09% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.21% 91.11%
CHEMBL4072 P07858 Cathepsin B 94.04% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.60% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.12% 90.71%
CHEMBL3837 P07711 Cathepsin L 91.79% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.32% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.25% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.50% 97.09%
CHEMBL4644 P41968 Melanocortin receptor 3 89.15% 99.52%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.77% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.15% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.01% 91.71%
CHEMBL1255126 O15151 Protein Mdm4 87.68% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.73% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.38% 82.69%
CHEMBL2535 P11166 Glucose transporter 83.79% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.10% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.13% 85.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.85% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.32% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.01% 93.56%

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 146684765
LOTUS LTS0170969
wikiData Q104246667