PlantaeDB Logo
Login Sign-up

(4S,11R,15S,18R)-18-[(2S)-butan-2-yl]-4,11-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),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 9279f515-d432-455b-90b4-9c81cc48c377
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4S,11R,15S,18R)-18-[(2S)-butan-2-yl]-4,11-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),19(22)-pentaene-2,9,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H26N6O4S2/c1-5-9(2)15-21-26-13(8-33-21)17(29)22-10(3)19-24-12(6-31-19)16(28)23-11(4)20-25-14(7-32-20)18(30)27-15/h6,8-11,14-15H,5,7H2,1-4H3,(H,22,29)(H,23,28)(H,27,30)/t9-,10-,11+,14+,15+/m0/s1
InChI Key VSGYUYYHFCZFRA-ABNINFQISA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H26N6O4S2
Molecular Weight 490.60 g/mol
Exact Mass 490.14569568 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8586 85.86%
Caco-2 - 0.7006 70.06%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3846 38.46%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7463 74.63%
P-glycoprotein inhibitior + 0.6582 65.82%
P-glycoprotein substrate + 0.5843 58.43%
CYP3A4 substrate + 0.5937 59.37%
CYP2C9 substrate - 0.5910 59.10%
CYP2D6 substrate - 0.8684 86.84%
CYP3A4 inhibition - 0.7676 76.76%
CYP2C9 inhibition - 0.7163 71.63%
CYP2C19 inhibition - 0.7491 74.91%
CYP2D6 inhibition - 0.8959 89.59%
CYP1A2 inhibition - 0.6816 68.16%
CYP2C8 inhibition - 0.5891 58.91%
CYP inhibitory promiscuity - 0.8907 89.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7843 78.43%
Carcinogenicity (trinary) Non-required 0.5967 59.67%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9691 96.91%
Skin irritation - 0.7731 77.31%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6737 67.37%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5834 58.34%
Acute Oral Toxicity (c) III 0.6146 61.46%
Estrogen receptor binding + 0.5905 59.05%
Androgen receptor binding + 0.6583 65.83%
Thyroid receptor binding + 0.5831 58.31%
Glucocorticoid receptor binding + 0.6374 63.74%
Aromatase binding + 0.5309 53.09%
PPAR gamma + 0.6251 62.51%
Honey bee toxicity - 0.7638 76.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8359 83.59%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.95% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.63% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.51% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.14% 89.34%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.93% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.73% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.74% 90.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.50% 98.05%
CHEMBL202 P00374 Dihydrofolate reductase 86.48% 89.92%
CHEMBL1949 P62937 Cyclophilin A 86.01% 98.57%
CHEMBL2916 O14746 Telomerase reverse transcriptase 85.35% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 84.89% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 84.39% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.26% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.67% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.97% 90.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.21% 97.53%
CHEMBL3384 Q16512 Protein kinase N1 82.19% 80.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.95% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.95% 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 10939912
LOTUS LTS0060825
wikiData Q105292190