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6-Benzyl-19-butan-2-yl-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(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

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Internal ID 75052c42-3df6-491c-b4e3-53329dc5f4a6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 6-benzyl-19-butan-2-yl-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(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) CCC(C)C1C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N1)C(C)C)CC3=CC=CC=C3)C)C(C)C)(C)C)CCCC#C
SMILES (Isomeric) CCC(C)C1C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N1)C(C)C)CC3=CC=CC=C3)C)C(C)C)(C)C)CCCC#C
InChI InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-34(26(3)4)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(27(5)6)40(53)48-23-18-21-30(48)37(50)45-35(28(7)12-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)
InChI Key ZHHKJHQJBVODGP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H63N5O9
Molecular Weight 794.00 g/mol
Exact Mass 793.46257860 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Benzyl-19-butan-2-yl-7,12,12-trimethyl-13-pent-4-ynyl-3,9-di(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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4869 48.69%
Caco-2 - 0.8440 84.40%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.6132 61.32%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8079 80.79%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9510 95.10%
P-glycoprotein inhibitior + 0.7921 79.21%
P-glycoprotein substrate + 0.8577 85.77%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 0.6250 62.50%
CYP2D6 substrate - 0.8312 83.12%
CYP3A4 inhibition - 0.5916 59.16%
CYP2C9 inhibition - 0.7901 79.01%
CYP2C19 inhibition - 0.7553 75.53%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition + 0.7019 70.19%
CYP inhibitory promiscuity - 0.9431 94.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5890 58.90%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7797 77.97%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6479 64.79%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6944 69.44%
skin sensitisation - 0.8744 87.44%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6838 68.38%
Acute Oral Toxicity (c) III 0.6493 64.93%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.6632 66.32%
Thyroid receptor binding + 0.6042 60.42%
Glucocorticoid receptor binding + 0.7002 70.02%
Aromatase binding + 0.6195 61.95%
PPAR gamma + 0.7943 79.43%
Honey bee toxicity - 0.7159 71.59%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9034 90.34%

Targets

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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 99.84% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.00% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.96% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.71% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.11% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.40% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.30% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.42% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.27% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 92.01% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.23% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.31% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 90.17% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.56% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.96% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.74% 93.03%
CHEMBL1978 P11511 Cytochrome P450 19A1 87.67% 91.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.47% 94.45%
CHEMBL3837 P07711 Cathepsin L 86.14% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.74% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.88% 94.66%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.96% 88.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.81% 92.67%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.22% 85.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.57% 97.14%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 80.41% 96.42%

Plants that contains it

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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

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PubChem 76156946
LOTUS LTS0020714
wikiData Q104202404