PlantaeDB Logo
Login Sign-up

(2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide

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 b600e459-e147-4fa4-9300-bd8e3f5970be
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27+,28+,29+,30-/m1/s1
InChI Key ZNUMAFXIQXNMMH-BFVCFODTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H43N5O4
Molecular Weight 573.70 g/mol
Exact Mass 573.33150487 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 3.86
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9773 97.73%
Caco-2 - 0.7548 75.48%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3998 39.98%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8664 86.64%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.6504 65.04%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.8664 86.64%
P-glycoprotein substrate + 0.7294 72.94%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7449 74.49%
CYP3A4 inhibition + 0.6658 66.58%
CYP2C9 inhibition - 0.8299 82.99%
CYP2C19 inhibition - 0.7718 77.18%
CYP2D6 inhibition - 0.8301 83.01%
CYP1A2 inhibition - 0.7541 75.41%
CYP2C8 inhibition + 0.5051 50.51%
CYP inhibitory promiscuity + 0.5073 50.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5398 53.98%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9607 96.07%
Skin irritation - 0.7858 78.58%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7950 79.50%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5143 51.43%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7079 70.79%
Acute Oral Toxicity (c) III 0.6266 62.66%
Estrogen receptor binding + 0.7509 75.09%
Androgen receptor binding + 0.7030 70.30%
Thyroid receptor binding + 0.6317 63.17%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding - 0.5195 51.95%
PPAR gamma + 0.7490 74.90%
Honey bee toxicity - 0.7606 76.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9756 97.56%

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 99.00% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.03% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.94% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.72% 90.08%
CHEMBL3837 P07711 Cathepsin L 95.58% 96.61%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.14% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.76% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.50% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 93.33% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 91.65% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.96% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.44% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.04% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.47% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.00% 97.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.79% 83.10%
CHEMBL2535 P11166 Glucose transporter 83.71% 98.75%
CHEMBL1949 P62937 Cyclophilin A 83.50% 98.57%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.97% 95.71%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.82% 97.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.74% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 82.04% 94.73%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.67% 90.71%

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.
Discaria americana

Cross-Links

Top
PubChem 101731533
LOTUS LTS0244344
wikiData Q105380228