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Lyngbyatoxin A Acetate

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 07d92159-f1e9-4826-9e42-27536a854834
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name [(10S,13S)-5-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-13-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H41N3O3/c1-9-29(7,14-10-11-18(2)3)23-12-13-24-25-21(16-30-26(23)25)15-22(17-35-20(6)33)31-28(34)27(19(4)5)32(24)8/h9,11-13,16,19,22,27,30H,1,10,14-15,17H2,2-8H3,(H,31,34)/t22-,27-,29+/m0/s1
InChI Key WUGMGNWGTQDXDH-DETITRACSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H41N3O3
Molecular Weight 479.70 g/mol
Exact Mass 479.31479218 g/mol
Topological Polar Surface Area (TPSA) 74.40 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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CHEMBL488408

2D Structure

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2D Structure of Lyngbyatoxin A Acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9697 96.97%
Caco-2 - 0.6160 61.60%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4461 44.61%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9878 98.78%
P-glycoprotein inhibitior + 0.8444 84.44%
P-glycoprotein substrate + 0.6677 66.77%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7774 77.74%
CYP3A4 inhibition + 0.8246 82.46%
CYP2C9 inhibition - 0.5588 55.88%
CYP2C19 inhibition - 0.5183 51.83%
CYP2D6 inhibition - 0.8328 83.28%
CYP1A2 inhibition + 0.5364 53.64%
CYP2C8 inhibition + 0.4647 46.47%
CYP inhibitory promiscuity + 0.7369 73.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6048 60.48%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9577 95.77%
Skin irritation - 0.7723 77.23%
Skin corrosion - 0.9170 91.70%
Ames mutagenesis + 0.5236 52.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8237 82.37%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8507 85.07%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8986 89.86%
Acute Oral Toxicity (c) III 0.5678 56.78%
Estrogen receptor binding + 0.7249 72.49%
Androgen receptor binding + 0.5847 58.47%
Thyroid receptor binding + 0.6494 64.94%
Glucocorticoid receptor binding + 0.7172 71.72%
Aromatase binding + 0.5315 53.15%
PPAR gamma + 0.6768 67.68%
Honey bee toxicity - 0.6631 66.31%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9917 99.17%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.70% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 95.59% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.88% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.17% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.56% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 89.94% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.15% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.66% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.36% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.21% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.17% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.67% 95.56%
CHEMBL4208 P20618 Proteasome component C5 84.64% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.30% 98.59%
CHEMBL228 P31645 Serotonin transporter 84.07% 95.51%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.32% 92.68%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.09% 89.62%
CHEMBL3384 Q16512 Protein kinase N1 82.80% 80.71%
CHEMBL2535 P11166 Glucose transporter 82.61% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 82.54% 94.73%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.47% 91.03%
CHEMBL5028 O14672 ADAM10 82.37% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.77% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.56% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.98% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.82% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.02% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.00% 95.71%

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 44558961
LOTUS LTS0167536
wikiData Q105313042