PlantaeDB Logo
Login Sign-up

2-(dimethylamino)-N-[11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-phenylpropanamide

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 6f53b605-da41-4a30-a0cd-0b24c4d5bcc2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-(dimethylamino)-N-[11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-phenylpropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44N4O5/c1-19(2)16-24-29(37)32-18-26(36)22-12-14-23(15-13-22)40-28(20(3)4)27(31(39)33-24)34-30(38)25(35(5)6)17-21-10-8-7-9-11-21/h7-15,19-20,24-28,36H,16-18H2,1-6H3,(H,32,37)(H,33,39)(H,34,38)
InChI Key HEBPXDNWUOXIPK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H44N4O5
Molecular Weight 552.70 g/mol
Exact Mass 552.33117052 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-(dimethylamino)-N-[11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-phenylpropanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8749 87.49%
Caco-2 - 0.7288 72.88%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4018 40.18%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.8866 88.66%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9130 91.30%
P-glycoprotein inhibitior + 0.7740 77.40%
P-glycoprotein substrate + 0.7749 77.49%
CYP3A4 substrate + 0.6550 65.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6717 67.17%
CYP3A4 inhibition - 0.7954 79.54%
CYP2C9 inhibition - 0.9146 91.46%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.8914 89.14%
CYP1A2 inhibition - 0.9341 93.41%
CYP2C8 inhibition - 0.5822 58.22%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6255 62.55%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9551 95.51%
Skin irritation - 0.7851 78.51%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3971 39.71%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5308 53.08%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7485 74.85%
Acute Oral Toxicity (c) III 0.6633 66.33%
Estrogen receptor binding + 0.6668 66.68%
Androgen receptor binding + 0.6303 63.03%
Thyroid receptor binding + 0.5623 56.23%
Glucocorticoid receptor binding + 0.7612 76.12%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7765 77.65%
Honey bee toxicity - 0.7586 75.86%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.8014 80.14%

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 99.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.01% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.41% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.40% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.82% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.09% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.08% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.02% 97.64%
CHEMBL3837 P07711 Cathepsin L 85.93% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.58% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.39% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.30% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.10% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.01% 90.08%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.88% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.48% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.19% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 81.20% 90.20%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.05% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.45% 92.62%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.34% 98.89%
CHEMBL2535 P11166 Glucose transporter 80.27% 98.75%

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.
There are no matching plants.

Cross-Links

Top
PubChem 85149058
LOTUS LTS0054330
wikiData Q105026724