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(3S,6R,9S,12S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

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 5502b701-331c-484d-9631-1702d402090c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6R,9S,12S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44N4O7/c1-4-19(2)27-31(40)35-16-8-10-24(35)30(39)32-22(9-6-5-7-11-25(36)26-18-42-26)28(37)33-23(29(38)34-27)17-20-12-14-21(41-3)15-13-20/h12-15,19,22-24,26-27H,4-11,16-18H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)/t19-,22-,23+,24-,26-,27-/m0/s1
InChI Key HHNFORCFJOVQNF-DXNVENRQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44N4O7
Molecular Weight 584.70 g/mol
Exact Mass 584.32099976 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,9S,12S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9529 95.29%
Caco-2 - 0.8293 82.93%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4747 47.47%
OATP2B1 inhibitior - 0.7084 70.84%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9653 96.53%
P-glycoprotein inhibitior + 0.8250 82.50%
P-glycoprotein substrate + 0.7979 79.79%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 0.5906 59.06%
CYP2D6 substrate - 0.7827 78.27%
CYP3A4 inhibition - 0.5869 58.69%
CYP2C9 inhibition - 0.8544 85.44%
CYP2C19 inhibition - 0.8018 80.18%
CYP2D6 inhibition - 0.8344 83.44%
CYP1A2 inhibition - 0.8782 87.82%
CYP2C8 inhibition + 0.5407 54.07%
CYP inhibitory promiscuity - 0.9119 91.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5797 57.97%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9463 94.63%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6426 64.26%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5287 52.87%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6565 65.65%
Acute Oral Toxicity (c) III 0.6223 62.23%
Estrogen receptor binding + 0.7805 78.05%
Androgen receptor binding + 0.6090 60.90%
Thyroid receptor binding - 0.5311 53.11%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding + 0.5615 56.15%
PPAR gamma + 0.6693 66.93%
Honey bee toxicity - 0.8321 83.21%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5924 59.24%
Fish aquatic toxicity + 0.6824 68.24%

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 99.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.86% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.39% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 96.12% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.07% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.74% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.62% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.53% 99.17%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.99% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.27% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.89% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 89.78% 92.97%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.67% 99.18%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.62% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.83% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 87.49% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 87.31% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.88% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.23% 93.00%
CHEMBL4208 P20618 Proteasome component C5 86.08% 90.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.54% 83.82%
CHEMBL4616 Q92847 Ghrelin receptor 85.27% 92.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.19% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.96% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.79% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.19% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.31% 97.64%
CHEMBL1801 P00747 Plasminogen 83.24% 92.44%
CHEMBL2443 P49862 Kallikrein 7 82.13% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.72% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.54% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.76% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.57% 92.67%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.47% 90.24%

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 101276121
LOTUS LTS0254226
wikiData Q105028392