PlantaeDB Logo
Login Sign-up

3-Benzyl-7,12,12,16-tetramethyl-13-pentyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

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 7543a845-0041-450a-9e93-360bbaf04c57
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-benzyl-7,12,12,16-tetramethyl-13-pentyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H67N5O9/c1-12-13-15-22-32-43(9,10)42(55)46-34(26(4)5)39(52)47(11)35(27(6)7)41(54)56-31(24-29-19-16-14-17-20-29)38(51)48-23-18-21-30(48)36(49)45-33(25(2)3)37(50)44-28(8)40(53)57-32/h14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,1-11H3,(H,44,50)(H,45,49)(H,46,55)
InChI Key QFYDXSNSDHTJCX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H67N5O9
Molecular Weight 798.00 g/mol
Exact Mass 797.49387873 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 3.93
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-Benzyl-7,12,12,16-tetramethyl-13-pentyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5713 57.13%
Caco-2 - 0.8446 84.46%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4710 47.10%
OATP2B1 inhibitior - 0.5644 56.44%
OATP1B1 inhibitior + 0.8133 81.33%
OATP1B3 inhibitior + 0.9103 91.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7692 76.92%
P-glycoprotein inhibitior + 0.7969 79.69%
P-glycoprotein substrate + 0.8571 85.71%
CYP3A4 substrate + 0.7001 70.01%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8245 82.45%
CYP3A4 inhibition - 0.7735 77.35%
CYP2C9 inhibition - 0.8205 82.05%
CYP2C19 inhibition - 0.8001 80.01%
CYP2D6 inhibition - 0.9152 91.52%
CYP1A2 inhibition - 0.9137 91.37%
CYP2C8 inhibition + 0.6936 69.36%
CYP inhibitory promiscuity - 0.9605 96.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6291 62.91%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9085 90.85%
Ames mutagenesis - 0.7591 75.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7169 71.69%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7165 71.65%
Acute Oral Toxicity (c) III 0.6815 68.15%
Estrogen receptor binding + 0.8118 81.18%
Androgen receptor binding + 0.6724 67.24%
Thyroid receptor binding + 0.5817 58.17%
Glucocorticoid receptor binding + 0.7187 71.87%
Aromatase binding + 0.6318 63.18%
PPAR gamma + 0.7965 79.65%
Honey bee toxicity - 0.8035 80.35%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6050 60.50%
Fish aquatic toxicity + 0.9407 94.07%

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 99.88% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.30% 97.25%
CHEMBL3524 P56524 Histone deacetylase 4 96.61% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.95% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.72% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.21% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.44% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 94.25% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.95% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.62% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.29% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.92% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.44% 93.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.82% 91.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.08% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.93% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.91% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.92% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.81% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 82.87% 97.79%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.01% 91.76%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.43% 99.18%
CHEMBL3202 P48147 Prolyl endopeptidase 81.43% 90.65%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.38% 96.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.76% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.46% 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.
There are no matching plants.

Cross-Links

Top
PubChem 85193998
LOTUS LTS0184301
wikiData Q105219846