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(D-Asp1)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 ceeacf95-dcd9-4c84-97a7-bcdecf1af20f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2Z,5R,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,13-dimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
SMILES (Canonical) CC=C1C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C(=O)O
SMILES (Isomeric) C/C=C\1/C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O
InChI InChI=1S/C40H58N8O10/c1-7-31-37(53)47-30(39(56)57)22-33(49)44-28(14-11-19-43-40(41)42)36(52)45-27(25(4)35(51)46-29(38(54)55)17-18-34(50)48(31)5)16-15-23(2)20-24(3)32(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,24-25,27-30,32H,11,14,17-19,21-22H2,1-6H3,(H,44,49)(H,45,52)(H,46,51)(H,47,53)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,23-20+,31-7-/t24-,25-,27-,28-,29+,30+,32-/m0/s1
InChI Key XCXOONWZLHJQJA-RKKFSPRGSA-N
Popularity 0 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) 285.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.73
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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[D-Asp1]NOD-R

2D Structure

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2D Structure of (D-Asp1)Nodularin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5865 58.65%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7279 72.79%
OATP2B1 inhibitior - 0.7071 70.71%
OATP1B1 inhibitior + 0.8206 82.06%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8830 88.30%
P-glycoprotein inhibitior + 0.7595 75.95%
P-glycoprotein substrate + 0.8687 86.87%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.9395 93.95%
CYP2C9 inhibition - 0.7550 75.50%
CYP2C19 inhibition - 0.7583 75.83%
CYP2D6 inhibition - 0.8914 89.14%
CYP1A2 inhibition - 0.7645 76.45%
CYP2C8 inhibition + 0.7339 73.39%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6069 60.69%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5824 58.24%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7507 75.07%
Acute Oral Toxicity (c) I 0.5575 55.75%
Estrogen receptor binding + 0.8220 82.20%
Androgen receptor binding + 0.6978 69.78%
Thyroid receptor binding + 0.6075 60.75%
Glucocorticoid receptor binding + 0.6737 67.37%
Aromatase binding + 0.6017 60.17%
PPAR gamma + 0.7711 77.11%
Honey bee toxicity - 0.7040 70.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.6571 65.71%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.55% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.56% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.92% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.13% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.73% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.68% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.30% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.54% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.40% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.11% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.64% 90.71%
CHEMBL2535 P11166 Glucose transporter 88.78% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.75% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.16% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.09% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 82.74% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.28% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.13% 89.67%
CHEMBL1255126 O15151 Protein Mdm4 81.85% 90.20%

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 10056208
LOTUS LTS0034171
wikiData Q104246188