PlantaeDB Logo
Login Sign-up

18-Butan-2-yl-4,7-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

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 857cb942-6a79-4453-804b-df32420d6608
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 18-butan-2-yl-4,7-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
SMILES (Canonical) CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(C(O3)C)C(=O)NC(C4=NC(=CO4)C(=O)N1)C(C)C)C
SMILES (Isomeric) CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(C(O3)C)C(=O)NC(C4=NC(=CO4)C(=O)N1)C(C)C)C
InChI InChI=1S/C24H32N6O5S/c1-7-11(4)17-24-27-15(9-36-24)20(32)25-12(5)22-30-18(13(6)35-22)21(33)28-16(10(2)3)23-26-14(8-34-23)19(31)29-17/h8-13,16-18H,7H2,1-6H3,(H,25,32)(H,28,33)(H,29,31)
InChI Key MQIAICAGVFTAAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H32N6O5S
Molecular Weight 516.60 g/mol
Exact Mass 516.21548932 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 18-Butan-2-yl-4,7-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9219 92.19%
Caco-2 - 0.6909 69.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4977 49.77%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8492 84.92%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6084 60.84%
P-glycoprotein inhibitior + 0.6948 69.48%
P-glycoprotein substrate + 0.6074 60.74%
CYP3A4 substrate + 0.5978 59.78%
CYP2C9 substrate - 0.7773 77.73%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.8794 87.94%
CYP2C9 inhibition - 0.7084 70.84%
CYP2C19 inhibition - 0.7306 73.06%
CYP2D6 inhibition - 0.8986 89.86%
CYP1A2 inhibition - 0.6573 65.73%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8885 88.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7443 74.43%
Carcinogenicity (trinary) Non-required 0.5887 58.87%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9539 95.39%
Skin irritation - 0.7751 77.51%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7342 73.42%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8299 82.99%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.5838 58.38%
Acute Oral Toxicity (c) III 0.5793 57.93%
Estrogen receptor binding + 0.6700 67.00%
Androgen receptor binding + 0.6568 65.68%
Thyroid receptor binding + 0.6037 60.37%
Glucocorticoid receptor binding + 0.6609 66.09%
Aromatase binding + 0.5189 51.89%
PPAR gamma + 0.5855 58.55%
Honey bee toxicity - 0.7697 76.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8505 85.05%

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 94.82% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.02% 89.34%
CHEMBL4072 P07858 Cathepsin B 91.55% 93.67%
CHEMBL1949 P62937 Cyclophilin A 91.15% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.51% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 89.62% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.90% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.79% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.74% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.24% 86.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.92% 98.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.57% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 85.43% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.24% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.87% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 83.81% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.21% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 82.16% 98.59%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.12% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.06% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.77% 88.56%

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 162978467
LOTUS LTS0244927
wikiData Q104171963