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Pseudacyclin D

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 54d758f3-7b64-47dc-9f78-f43d12a34b93
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H59N7O7/c1-8-23(5)31-35(49)39-19-13-17-27(41-36(50)30(22(3)4)40-25(7)46)33(47)42-28(21-26-15-11-10-12-16-26)38(52)45-20-14-18-29(45)34(48)43-32(24(6)9-2)37(51)44-31/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,44,51)/t23-,24-,27-,28+,29-,30-,31-,32-/m0/s1
InChI Key SYCUFMZOQQUCHM-XYEGUOSDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H59N7O7
Molecular Weight 725.90 g/mol
Exact Mass 725.44759725 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pseudacyclin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9134 91.34%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4070 40.70%
OATP2B1 inhibitior + 0.5661 56.61%
OATP1B1 inhibitior + 0.8715 87.15%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9381 93.81%
P-glycoprotein inhibitior + 0.7828 78.28%
P-glycoprotein substrate + 0.8789 87.89%
CYP3A4 substrate + 0.6758 67.58%
CYP2C9 substrate - 0.6025 60.25%
CYP2D6 substrate - 0.8077 80.77%
CYP3A4 inhibition - 0.9243 92.43%
CYP2C9 inhibition - 0.8384 83.84%
CYP2C19 inhibition - 0.7610 76.10%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition - 0.9375 93.75%
CYP2C8 inhibition - 0.5811 58.11%
CYP inhibitory promiscuity - 0.9478 94.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6733 67.33%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.7736 77.36%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6656 66.56%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6100 61.00%
skin sensitisation - 0.8964 89.64%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.8484 84.84%
Acute Oral Toxicity (c) III 0.6648 66.48%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.5499 54.99%
Thyroid receptor binding + 0.5588 55.88%
Glucocorticoid receptor binding + 0.6178 61.78%
Aromatase binding + 0.6336 63.36%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.8254 82.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8872 88.72%

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 99.92% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.89% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.32% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 95.11% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.05% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.73% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.60% 93.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.31% 96.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.15% 93.00%
CHEMBL3202 P48147 Prolyl endopeptidase 90.27% 90.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.41% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.26% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 86.70% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.63% 97.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.47% 95.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.02% 92.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.90% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 85.71% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 83.68% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.45% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.05% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.91% 91.11%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.88% 98.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.16% 90.93%
CHEMBL4208 P20618 Proteasome component C5 81.15% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.41% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.29% 95.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.05% 95.83%

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 46849015
LOTUS LTS0167319
wikiData Q105263496