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Microcystin RA

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 173be878-d08f-42ba-b6cd-4fa18bb8403b
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-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/C46H68N10O12/c1-24(22-25(2)35(68-9)23-31-14-11-10-12-15-31)17-18-32-26(3)38(58)54-34(44(64)65)19-20-36(57)56(8)30(7)42(62)51-29(6)41(61)53-33(16-13-21-49-46(47)48)43(63)55-37(45(66)67)27(4)39(59)50-28(5)40(60)52-32/h10-12,14-15,17-18,22,25-29,32-35,37H,7,13,16,19-21,23H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H,54,58)(H,55,63)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,24-22+/t25-,26-,27-,28-,29+,32-,33-,34+,35-,37+/m0/s1
InChI Key RVBWUYJOJNTTSZ-CGZJSGPVSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C46H68N10O12
Molecular Weight 953.10 g/mol
Exact Mass 952.50181764 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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MC-RA
CHEBI:144399
C19996
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of Microcystin RA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7007 70.07%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6486 64.86%
OATP2B1 inhibitior - 0.5786 57.86%
OATP1B1 inhibitior + 0.8249 82.49%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8391 83.91%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8542 85.42%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8857 88.57%
CYP2C9 inhibition - 0.7461 74.61%
CYP2C19 inhibition - 0.7402 74.02%
CYP2D6 inhibition - 0.8834 88.34%
CYP1A2 inhibition - 0.7541 75.41%
CYP2C8 inhibition + 0.7478 74.78%
CYP inhibitory promiscuity - 0.9440 94.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6010 60.10%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6613 66.13%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6014 60.14%
skin sensitisation - 0.8315 83.15%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7530 75.30%
Acute Oral Toxicity (c) I 0.6868 68.68%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.7360 73.60%
Thyroid receptor binding + 0.6271 62.71%
Glucocorticoid receptor binding + 0.6142 61.42%
Aromatase binding + 0.6520 65.20%
PPAR gamma + 0.7841 78.41%
Honey bee toxicity - 0.7015 70.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.6718 67.18%

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 99.96% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.52% 96.09%
CHEMBL4072 P07858 Cathepsin B 96.88% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.17% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.29% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.98% 99.17%
CHEMBL3837 P07711 Cathepsin L 92.38% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.98% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.73% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.92% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.52% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.45% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.60% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 84.61% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.01% 93.00%
CHEMBL4644 P41968 Melanocortin receptor 3 83.84% 99.52%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.09% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.16% 96.47%
CHEMBL1951 P21397 Monoamine oxidase A 81.14% 91.49%
CHEMBL2535 P11166 Glucose transporter 80.82% 98.75%

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 56928147
LOTUS LTS0120124
wikiData Q104246681