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Agelenotoxin 452

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 34b97648-0519-4748-89cd-ae9d46d9e9bc
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
IUPAC Name N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-4-hydroxybenzamide
SMILES (Canonical) C1=CC(=CC=C1C(=O)NCCCN(CCCNCCCNCCCCNCCCN)O)O
SMILES (Isomeric) C1=CC(=CC=C1C(=O)NCCCN(CCCNCCCNCCCCNCCCN)O)O
InChI InChI=1S/C23H44N6O3/c24-11-3-14-25-12-1-2-13-26-15-4-16-27-17-5-19-29(32)20-6-18-28-23(31)21-7-9-22(30)10-8-21/h7-10,25-27,30,32H,1-6,11-20,24H2,(H,28,31)
InChI Key ICSMWVXZVJFMRP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H44N6O3
Molecular Weight 452.60 g/mol
Exact Mass 452.34748929 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 21

Synonyms

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Agel 452
alpha-Agatoxin AG 452
128549-98-4
DTXSID00155923
Benzamide, N-(20-amino-4-hydroxy-4,8,12,17-tetraazaeicos-1-yl)-4-hydroxy-
N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-4-hydroxybenzamide
N-(3-(3-(3-(4-(3-aminopropylamino)butylamino)propylamino)propyl-hydroxyamino)propyl)-4-hydroxybenzamide
RefChem:110131
DTXCID9078414
SCHEMBL29568312
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Agelenotoxin 452

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9507 95.07%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7480 74.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8874 88.74%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7234 72.34%
P-glycoprotein inhibitior - 0.4944 49.44%
P-glycoprotein substrate + 0.8672 86.72%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6955 69.55%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.7817 78.17%
CYP2D6 inhibition - 0.7705 77.05%
CYP1A2 inhibition - 0.7684 76.84%
CYP2C8 inhibition - 0.5811 58.11%
CYP inhibitory promiscuity - 0.8288 82.88%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5174 51.74%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.7257 72.57%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7403 74.03%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7192 71.92%
Acute Oral Toxicity (c) III 0.6399 63.99%
Estrogen receptor binding + 0.6951 69.51%
Androgen receptor binding + 0.5578 55.78%
Thyroid receptor binding + 0.6553 65.53%
Glucocorticoid receptor binding - 0.6071 60.71%
Aromatase binding + 0.6659 66.59%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.9602 96.02%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.7759 77.59%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.97% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.23% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 86.81% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 86.53% 90.20%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.49% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.21% 95.56%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 86.08% 81.58%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.04% 93.10%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.40% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.86% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.78% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.61% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.53% 90.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.12% 94.01%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.79% 89.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.48% 95.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.13% 89.67%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.05% 85.00%
CHEMBL3401 O75469 Pregnane X receptor 82.43% 94.73%
CHEMBL3891 P07384 Calpain 1 82.11% 93.04%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.80% 97.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.87% 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 182909
LOTUS LTS0235078
wikiData Q83023914