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Lyngbyatoxi B

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 91f7d090-0243-4b20-b9a6-a324e0d3b5ff
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (10S,13S)-5-[(3R)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)/t19-,22?,25-,27-/m0/s1
InChI Key RLQWNZUFDRUTMZ-LERHOHMLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H39N3O3
Molecular Weight 453.60 g/mol
Exact Mass 453.29914211 g/mol
Topological Polar Surface Area (TPSA) 88.60 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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CHEMBL463245
CHEBI:192688

2D Structure

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2D Structure of Lyngbyatoxi B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9663 96.63%
Caco-2 - 0.6333 63.33%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5025 50.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8804 88.04%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.8645 86.45%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6013 60.13%
P-glycoprotein inhibitior - 0.4616 46.16%
P-glycoprotein substrate + 0.7511 75.11%
CYP3A4 substrate + 0.6650 66.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7467 74.67%
CYP3A4 inhibition + 0.6826 68.26%
CYP2C9 inhibition - 0.6911 69.11%
CYP2C19 inhibition - 0.7036 70.36%
CYP2D6 inhibition - 0.8452 84.52%
CYP1A2 inhibition - 0.6876 68.76%
CYP2C8 inhibition - 0.5996 59.96%
CYP inhibitory promiscuity - 0.6327 63.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6103 61.03%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9620 96.20%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9071 90.71%
Ames mutagenesis + 0.5236 52.36%
Human Ether-a-go-go-Related Gene inhibition + 0.6542 65.42%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6478 64.78%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8459 84.59%
Acute Oral Toxicity (c) III 0.5734 57.34%
Estrogen receptor binding + 0.5593 55.93%
Androgen receptor binding + 0.5580 55.80%
Thyroid receptor binding + 0.6406 64.06%
Glucocorticoid receptor binding + 0.6266 62.66%
Aromatase binding + 0.5590 55.90%
PPAR gamma + 0.6398 63.98%
Honey bee toxicity - 0.6643 66.43%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8700 87.00%

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 98.91% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.50% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.41% 83.82%
CHEMBL2996 Q05655 Protein kinase C delta 96.06% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.92% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.25% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 93.94% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.24% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.70% 90.08%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.79% 91.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.78% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 89.12% 80.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.79% 93.99%
CHEMBL228 P31645 Serotonin transporter 88.74% 95.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.57% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.88% 93.03%
CHEMBL299 P17252 Protein kinase C alpha 86.18% 98.03%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.30% 92.68%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.24% 88.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.06% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.63% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.53% 89.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.03% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.28% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 82.14% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.39% 89.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.34% 85.83%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.89% 85.00%
CHEMBL3401 O75469 Pregnane X receptor 80.84% 94.73%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.79% 89.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.66% 96.47%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.03% 85.94%

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 14779552
LOTUS LTS0217238
wikiData Q105240455