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[D-Asp3,D-MeO-Glu6]MC-RR

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 fba4633c-e975-4f76-90b3-8ccc6446f605
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-8,15-bis[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-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H75N13O12/c1-27(24-28(2)38(73-7)25-32-14-10-9-11-15-32)18-19-33-29(3)41(65)60-36(47(72)74-8)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(46(70)71)26-39(63)57-34(44(68)58-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,28-30,33-38H,5,12-13,16-17,20-23,25-26H2,1-4,6-8H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1
InChI Key DHJZAIAJHLMMPF-ZFXYJWGJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C49H75N13O12
Molecular Weight 1038.20 g/mol
Exact Mass 1037.56581488 g/mol
Topological Polar Surface Area (TPSA) 397.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.53
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 17

Synonyms

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[D-Asp(3),D-Glu(OMe)(6)]-microcystin-RR
CHEBI:226564
DTXSID801046984
NS00114559
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis[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-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid

2D Structure

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2D Structure of [D-Asp3,D-MeO-Glu6]MC-RR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6687 66.87%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6916 69.16%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8136 81.36%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9214 92.14%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.8761 87.61%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.8920 89.20%
CYP2C9 inhibition - 0.7285 72.85%
CYP2C19 inhibition - 0.7406 74.06%
CYP2D6 inhibition - 0.8879 88.79%
CYP1A2 inhibition - 0.7477 74.77%
CYP2C8 inhibition + 0.7567 75.67%
CYP inhibitory promiscuity - 0.9511 95.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.7579 75.79%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6870 68.70%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5389 53.89%
skin sensitisation - 0.8350 83.50%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5926 59.26%
Acute Oral Toxicity (c) I 0.5580 55.80%
Estrogen receptor binding + 0.7199 71.99%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding + 0.6575 65.75%
Glucocorticoid receptor binding + 0.6534 65.34%
Aromatase binding + 0.6917 69.17%
PPAR gamma + 0.7818 78.18%
Honey bee toxicity - 0.6697 66.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7353 73.53%

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 99.88% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.50% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.92% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.22% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.17% 99.17%
CHEMBL3837 P07711 Cathepsin L 94.09% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.80% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.67% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.94% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.12% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.47% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 87.84% 90.20%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.69% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.02% 82.69%
CHEMBL2535 P11166 Glucose transporter 84.90% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.65% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.31% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.89% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.62% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.52% 96.47%
CHEMBL4644 P41968 Melanocortin receptor 3 82.26% 99.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.90% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.41% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.09% 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 23248162
LOTUS LTS0017248
wikiData Q104246666