Budmunchiamine L4

Details

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Internal ID 49d3a9e4-fee2-490a-8acf-9acb55131751
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILES (Canonical) CCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
SMILES (Isomeric) CCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
InChI InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-24-26(31)30-23-16-21-28-19-14-13-18-27-20-15-22-29-25/h25,27-29H,2-24H2,1H3,(H,30,31)
InChI Key BIJLNPCGAYTFAD-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H54N4O
Molecular Weight 438.70 g/mol
Exact Mass 438.42976236 g/mol
Topological Polar Surface Area (TPSA) 65.20 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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CHEMBL562156
SCHEMBL6308865

2D Structure

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2D Structure of Budmunchiamine L4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 - 0.7238 72.38%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.6645 66.45%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9336 93.36%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.6372 63.72%
P-glycoprotein inhibitior - 0.5926 59.26%
P-glycoprotein substrate + 0.5176 51.76%
CYP3A4 substrate - 0.5370 53.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7209 72.09%
CYP3A4 inhibition - 0.9939 99.39%
CYP2C9 inhibition - 0.9156 91.56%
CYP2C19 inhibition - 0.9201 92.01%
CYP2D6 inhibition - 0.7976 79.76%
CYP1A2 inhibition - 0.8591 85.91%
CYP2C8 inhibition - 0.8398 83.98%
CYP inhibitory promiscuity - 0.9889 98.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6386 63.86%
Eye corrosion - 0.8965 89.65%
Eye irritation - 0.6007 60.07%
Skin irritation - 0.7221 72.21%
Skin corrosion - 0.8677 86.77%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6557 65.57%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5676 56.76%
skin sensitisation - 0.8735 87.35%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.6231 62.31%
Acute Oral Toxicity (c) III 0.7674 76.74%
Estrogen receptor binding + 0.5318 53.18%
Androgen receptor binding - 0.5180 51.80%
Thyroid receptor binding + 0.5918 59.18%
Glucocorticoid receptor binding - 0.6285 62.85%
Aromatase binding + 0.5249 52.49%
PPAR gamma + 0.5756 57.56%
Honey bee toxicity - 0.9663 96.63%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6404 64.04%
Fish aquatic toxicity - 0.8695 86.95%

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 98.77% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 96.68% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.47% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.56% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 91.11% 94.55%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.14% 90.08%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.96% 90.24%
CHEMBL228 P31645 Serotonin transporter 89.79% 95.51%
CHEMBL299 P17252 Protein kinase C alpha 87.57% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.44% 91.11%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.82% 91.81%
CHEMBL3524 P56524 Histone deacetylase 4 86.21% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 85.77% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.03% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.94% 93.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.89% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.46% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.40% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.40% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 80.45% 92.50%

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.
Albizia adinocephala

Cross-Links

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PubChem 5315523
LOTUS LTS0167211
wikiData Q104936546