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Pseudoxylallemycin C

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 b29a496b-d571-47c9-b79f-ba59d0989440
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3S,6S,9S,12S)-3-benzyl-9-[(4-buta-2,3-dienoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N4O5/c1-8-9-19-45-28-17-15-27(16-18-28)23-30-36(44)40(7)31(20-24(2)3)33(41)37-29(22-26-13-11-10-12-14-26)35(43)39(6)32(21-25(4)5)34(42)38-30/h9-18,24-25,29-32H,1,19-23H2,2-7H3,(H,37,41)(H,38,42)/t29-,30-,31-,32-/m0/s1
InChI Key FBMPAMGJWFGHHO-YDPTYEFTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N4O5
Molecular Weight 616.80 g/mol
Exact Mass 616.36247064 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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(3S,6S,9S,12S)-3-benzyl-9-[(4-buta-2,3-dienoxyphenyl)methyl]-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododeca-4,10-diene-2,8-dione
(3S,6S,9S,12S)-3-benzyl-9-((4-buta-2,3-dienoxyphenyl)methyl)-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
(3S,6S,9S,12S)-3-benzyl-9-((4-buta-2,3-dienoxyphenyl)methyl)-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododeca-4,10-diene-2,8-dione
(3S,6S,9S,12S)-3-benzyl-9-[(4-buta-2,3-dienoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
RefChem:177017
CHEBI:225493

2D Structure

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2D Structure of Pseudoxylallemycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9846 98.46%
Caco-2 - 0.7722 77.22%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4699 46.99%
OATP2B1 inhibitior - 0.5661 56.61%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8213 82.13%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.8262 82.62%
P-glycoprotein substrate + 0.5207 52.07%
CYP3A4 substrate + 0.6500 65.00%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.8051 80.51%
CYP3A4 inhibition + 0.9510 95.10%
CYP2C9 inhibition - 0.8191 81.91%
CYP2C19 inhibition - 0.6987 69.87%
CYP2D6 inhibition - 0.8239 82.39%
CYP1A2 inhibition - 0.7675 76.75%
CYP2C8 inhibition + 0.5284 52.84%
CYP inhibitory promiscuity - 0.6604 66.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8423 84.23%
Carcinogenicity (trinary) Non-required 0.6061 60.61%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.7888 78.88%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7365 73.65%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6284 62.84%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7106 71.06%
Acute Oral Toxicity (c) III 0.6865 68.65%
Estrogen receptor binding + 0.7220 72.20%
Androgen receptor binding + 0.7804 78.04%
Thyroid receptor binding + 0.6059 60.59%
Glucocorticoid receptor binding + 0.7526 75.26%
Aromatase binding + 0.5726 57.26%
PPAR gamma + 0.7299 72.99%
Honey bee toxicity - 0.7966 79.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9832 98.32%

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 99.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.43% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.86% 92.12%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.72% 96.31%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.89% 92.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.96% 94.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.94% 89.67%
CHEMBL221 P23219 Cyclooxygenase-1 91.54% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.04% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.74% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.82% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.30% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.45% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.83% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.05% 99.17%
CHEMBL1949 P62937 Cyclophilin A 84.10% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.64% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 83.52% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.23% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.54% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.39% 91.11%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.64% 94.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.40% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.64% 99.15%

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.
Calea prunifolia

Cross-Links

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PubChem 132934655
LOTUS LTS0187101
wikiData Q27225765