PlantaeDB Logo
Login Sign-up

4,18-Di(butan-2-yl)-7-methyl-6-oxa-13,20-dithia-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 e0d81b8b-de04-432f-93d9-925492186a21
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 4,18-di(butan-2-yl)-7-methyl-6-oxa-13,20-dithia-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(C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)CC
SMILES (Isomeric) CCC(C)C1C2=NC(C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)CC
InChI InChI=1S/C24H32N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9-13,17-19H,6-8H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)
InChI Key JFWABYMXSVHLEW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H32N6O4S2
Molecular Weight 532.70 g/mol
Exact Mass 532.19264587 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4,18-Di(butan-2-yl)-7-methyl-6-oxa-13,20-dithia-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 + 0.9376 93.76%
Caco-2 - 0.7694 76.94%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.3974 39.74%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8760 87.60%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8107 81.07%
P-glycoprotein inhibitior + 0.7394 73.94%
P-glycoprotein substrate + 0.6521 65.21%
CYP3A4 substrate + 0.5802 58.02%
CYP2C9 substrate - 0.5791 57.91%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.8795 87.95%
CYP2C9 inhibition - 0.7186 71.86%
CYP2C19 inhibition - 0.7456 74.56%
CYP2D6 inhibition - 0.9057 90.57%
CYP1A2 inhibition - 0.6447 64.47%
CYP2C8 inhibition + 0.4694 46.94%
CYP inhibitory promiscuity - 0.9031 90.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7243 72.43%
Carcinogenicity (trinary) Non-required 0.5934 59.34%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9553 95.53%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6476 64.76%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8336 83.36%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6913 69.13%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding + 0.6562 65.62%
Androgen receptor binding + 0.6542 65.42%
Thyroid receptor binding + 0.5947 59.47%
Glucocorticoid receptor binding + 0.6397 63.97%
Aromatase binding + 0.5693 56.93%
PPAR gamma + 0.5763 57.63%
Honey bee toxicity - 0.8022 80.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.4037 40.37%

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 93.06% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.08% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.89% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.68% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 90.43% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.06% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.46% 97.79%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.18% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.54% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.85% 90.71%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.20% 88.84%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.54% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 83.74% 94.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.66% 98.05%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.61% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.54% 96.90%
CHEMBL1829 O15379 Histone deacetylase 3 83.18% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.04% 93.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.60% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.21% 93.03%
CHEMBL3384 Q16512 Protein kinase N1 81.33% 80.71%

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.
There are no matching plants.

Cross-Links

Top
PubChem 74376659
LOTUS LTS0241932
wikiData Q104169485