PlantaeDB Logo
Login Sign-up

N-[1-[(13E)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-4-methylpentanamide

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

Top
Internal ID 10dbe8df-076d-4e79-bddf-64dfe223ded2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-[(13E)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H49N5O5/c1-7-24(4)31(39-34(43)29(40(5)6)21-23(2)3)36(45)41-20-18-30-32(41)35(44)38-28(22-26-11-9-8-10-12-26)33(42)37-19-17-25-13-15-27(46-30)16-14-25/h8-17,19,23-24,28-32H,7,18,20-22H2,1-6H3,(H,37,42)(H,38,44)(H,39,43)/b19-17+
InChI Key WNFWWKQIJLMBCL-HTXNQAPBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H49N5O5
Molecular Weight 631.80 g/mol
Exact Mass 631.37336968 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[1-[(13E)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-4-methylpentanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9618 96.18%
Caco-2 - 0.8019 80.19%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4902 49.02%
OATP2B1 inhibitior + 0.5780 57.80%
OATP1B1 inhibitior + 0.8421 84.21%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9364 93.64%
P-glycoprotein inhibitior + 0.8563 85.63%
P-glycoprotein substrate + 0.8480 84.80%
CYP3A4 substrate + 0.7068 70.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.6959 69.59%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.8579 85.79%
CYP2D6 inhibition - 0.8818 88.18%
CYP1A2 inhibition - 0.8902 89.02%
CYP2C8 inhibition + 0.4867 48.67%
CYP inhibitory promiscuity - 0.9166 91.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5613 56.13%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9444 94.44%
Skin irritation - 0.7857 78.57%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8172 81.72%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6951 69.51%
Acute Oral Toxicity (c) III 0.6662 66.62%
Estrogen receptor binding + 0.7683 76.83%
Androgen receptor binding + 0.6903 69.03%
Thyroid receptor binding + 0.5888 58.88%
Glucocorticoid receptor binding + 0.7528 75.28%
Aromatase binding + 0.5379 53.79%
PPAR gamma + 0.7938 79.38%
Honey bee toxicity - 0.8718 87.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9315 93.15%

Targets

Top

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 99.83% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.31% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.76% 93.67%
CHEMBL204 P00734 Thrombin 96.09% 96.01%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.74% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.75% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.11% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.88% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.53% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.34% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.01% 98.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.07% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.92% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.40% 93.00%
CHEMBL4208 P20618 Proteasome component C5 87.04% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.19% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 85.91% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.39% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 85.39% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.13% 94.66%
CHEMBL268 P43235 Cathepsin K 84.77% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.61% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.56% 95.89%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.44% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.94% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.90% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.89% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.78% 90.08%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.51% 98.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.92% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.63% 90.93%
CHEMBL5028 O14672 ADAM10 80.59% 97.50%

Plants that contains it

Top
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.
Paliurus spina-christi

Cross-Links

Top
PubChem 12306073
LOTUS LTS0089868
wikiData Q105309041