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(3R,6R,9S,12S)-3,6-dimethyl-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 3cc7b1b7-be08-4ed3-9808-71310828bc4f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3R,6R,9S,12S)-3,6-dimethyl-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/C21H32N4O6/c1-12-18(27)23-13(2)21(30)25-10-6-8-15(25)20(29)24-14(19(28)22-12)7-4-3-5-9-16(26)17-11-31-17/h12-15,17H,3-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)/t12-,13-,14+,15+,17+/m1/s1
InChI Key WJKBTCSWQYZOOK-KDEOKCCVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32N4O6
Molecular Weight 436.50 g/mol
Exact Mass 436.23218475 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.60
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6R,9S,12S)-3,6-dimethyl-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 + 0.7947 79.47%
Caco-2 - 0.7857 78.57%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4731 47.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7225 72.25%
P-glycoprotein inhibitior - 0.4897 48.97%
P-glycoprotein substrate + 0.7414 74.14%
CYP3A4 substrate + 0.6311 63.11%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.8372 83.72%
CYP3A4 inhibition - 0.8550 85.50%
CYP2C9 inhibition - 0.8915 89.15%
CYP2C19 inhibition - 0.8270 82.70%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.9237 92.37%
CYP2C8 inhibition - 0.7025 70.25%
CYP inhibitory promiscuity - 0.9694 96.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5322 53.22%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7748 77.48%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5684 56.84%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5451 54.51%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4698 46.98%
Acute Oral Toxicity (c) III 0.5798 57.98%
Estrogen receptor binding - 0.4903 49.03%
Androgen receptor binding - 0.5145 51.45%
Thyroid receptor binding - 0.5480 54.80%
Glucocorticoid receptor binding + 0.5821 58.21%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.5371 53.71%
Honey bee toxicity - 0.9285 92.85%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6024 60.24%
Fish aquatic toxicity - 0.7788 77.88%

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
CHEMBL325 Q13547 Histone deacetylase 1 98.82% 95.92%
CHEMBL2581 P07339 Cathepsin D 98.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.37% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 92.75% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 92.20% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.56% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.86% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.89% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.82% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.67% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 88.07% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.96% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.96% 96.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.07% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.38% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.98% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 82.91% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.88% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.67% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.49% 94.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.40% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.89% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.63% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 80.46% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.17% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162977911
LOTUS LTS0117862
wikiData Q105306849