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Xyloallenolide A

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 8f30f4a7-5669-429b-b4cf-6ce3424cf3e9
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (E)-3-(4-buta-2,3-dienoxyphenyl)-N-[(3S,6S,9R)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]prop-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40N4O5/c1-7-8-19-38-23-15-12-22(13-16-23)14-17-25(34)31-24-11-9-10-18-30-27(35)21(4)32(5)29(37)26(20(2)3)33(6)28(24)36/h8,12-17,20-21,24,26H,1,9-11,18-19H2,2-6H3,(H,30,35)(H,31,34)/b17-14+/t21-,24+,26-/m0/s1
InChI Key KZGBTBDGCRRWLS-VCCDKZDWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40N4O5
Molecular Weight 524.70 g/mol
Exact Mass 524.29987039 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Xyloallenolide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8776 87.76%
Caco-2 - 0.7737 77.37%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5293 52.93%
OATP2B1 inhibitior + 0.5683 56.83%
OATP1B1 inhibitior + 0.8979 89.79%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6035 60.35%
P-glycoprotein inhibitior + 0.7737 77.37%
P-glycoprotein substrate + 0.6308 63.08%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 0.8232 82.32%
CYP2D6 substrate - 0.8514 85.14%
CYP3A4 inhibition + 0.8899 88.99%
CYP2C9 inhibition - 0.8112 81.12%
CYP2C19 inhibition - 0.6911 69.11%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.8747 87.47%
CYP2C8 inhibition + 0.5574 55.74%
CYP inhibitory promiscuity - 0.6578 65.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6341 63.41%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9569 95.69%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8212 82.12%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6143 61.43%
skin sensitisation - 0.8855 88.55%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8561 85.61%
Acute Oral Toxicity (c) III 0.6530 65.30%
Estrogen receptor binding + 0.7762 77.62%
Androgen receptor binding + 0.7226 72.26%
Thyroid receptor binding + 0.6907 69.07%
Glucocorticoid receptor binding + 0.6876 68.76%
Aromatase binding + 0.6127 61.27%
PPAR gamma + 0.6967 69.67%
Honey bee toxicity - 0.8567 85.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8059 80.59%

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 98.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.33% 98.95%
CHEMBL321 P14780 Matrix metalloproteinase 9 97.65% 92.12%
CHEMBL4208 P20618 Proteasome component C5 96.42% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.00% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.09% 91.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.89% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.56% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.29% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.13% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 89.75% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.43% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.01% 89.34%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.60% 93.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.13% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.86% 95.89%
CHEMBL228 P31645 Serotonin transporter 86.72% 95.51%
CHEMBL1929 P47989 Xanthine dehydrogenase 86.51% 96.12%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 86.45% 95.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.80% 88.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.68% 94.45%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.69% 96.31%
CHEMBL255 P29275 Adenosine A2b receptor 84.25% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 82.93% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.82% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.31% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.32% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.95% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.79% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.27% 91.07%

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 15516257
LOTUS LTS0271624
wikiData Q77281414