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(DMAdda3)Nodularin

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 d90553bb-d72c-4ee6-a054-447b35625150
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H58N8O10/c1-7-30-37(54)47-33(39(57)58)25(5)35(52)45-28(14-11-19-43-40(41)42)36(53)44-27(24(4)34(51)46-29(38(55)56)17-18-32(50)48(30)6)16-15-22(2)20-23(3)31(49)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,27-29,31,33,49H,11,14,17-19,21H2,1-6H3,(H,44,53)(H,45,52)(H,46,51)(H,47,54)(H,55,56)(H,57,58)(H4,41,42,43)/b16-15+,22-20+,30-7-/t23-,24-,25-,27-,28-,29+,31-,33+/m0/s1
InChI Key PUTRVMDQKQUTHJ-LGCCCXFXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58N8O10
Molecular Weight 810.90 g/mol
Exact Mass 810.42759008 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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(DMAdda3)Nodularin
DTXSID601047617

2D Structure

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2D Structure of (DMAdda3)Nodularin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6520 65.20%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6712 67.12%
OATP2B1 inhibitior - 0.7087 70.87%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8498 84.98%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.8690 86.90%
CYP3A4 substrate + 0.7153 71.53%
CYP2C9 substrate + 0.6039 60.39%
CYP2D6 substrate - 0.8765 87.65%
CYP3A4 inhibition - 0.9449 94.49%
CYP2C9 inhibition - 0.7873 78.73%
CYP2C19 inhibition - 0.7786 77.86%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.7876 78.76%
CYP2C8 inhibition + 0.7113 71.13%
CYP inhibitory promiscuity - 0.9744 97.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6049 60.49%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3950 39.50%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8306 83.06%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7894 78.94%
Acute Oral Toxicity (c) I 0.5687 56.87%
Estrogen receptor binding + 0.8108 81.08%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding + 0.6223 62.23%
Glucocorticoid receptor binding + 0.6765 67.65%
Aromatase binding + 0.5932 59.32%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.7578 75.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5177 51.77%

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
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.52% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.46% 83.82%
CHEMBL4072 P07858 Cathepsin B 97.79% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.23% 95.56%
CHEMBL3837 P07711 Cathepsin L 96.16% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.07% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.51% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.90% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.75% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.56% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.93% 95.89%
CHEMBL2535 P11166 Glucose transporter 90.90% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.82% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.90% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.20% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.04% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.33% 97.09%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 85.03% 95.42%
CHEMBL221 P23219 Cyclooxygenase-1 84.37% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.34% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.31% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.01% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.98% 88.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.97% 89.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.64% 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 10395599
LOTUS LTS0160656
wikiData Q77499173