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3-Benzyl-7,12,12,16-tetramethyl-13-pent-4-enyl-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

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Internal ID d5eaa6d5-02f1-4d3d-9a4b-f7d939dbba3e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-benzyl-7,12,12,16-tetramethyl-13-pent-4-enyl-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) CC1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C)CCCC=C
SMILES (Isomeric) CC1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C)CCCC=C
InChI InChI=1S/C43H65N5O9/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/h12,14,16-17,19-20,25-28,30-35H,1,13,15,18,21-24H2,2-11H3,(H,44,50)(H,45,49)(H,46,55)
InChI Key PQACFNURDAXKOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H65N5O9
Molecular Weight 796.00 g/mol
Exact Mass 795.47822867 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 3.71
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 3-Benzyl-7,12,12,16-tetramethyl-13-pent-4-enyl-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5292 52.92%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5345 53.45%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior + 0.9139 91.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9075 90.75%
P-glycoprotein inhibitior + 0.7854 78.54%
P-glycoprotein substrate + 0.8262 82.62%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8340 83.40%
CYP3A4 inhibition - 0.7644 76.44%
CYP2C9 inhibition - 0.8378 83.78%
CYP2C19 inhibition - 0.8265 82.65%
CYP2D6 inhibition - 0.9178 91.78%
CYP1A2 inhibition - 0.8913 89.13%
CYP2C8 inhibition + 0.7017 70.17%
CYP inhibitory promiscuity - 0.9702 97.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5712 57.12%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7193 71.93%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6073 60.73%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6995 69.95%
Acute Oral Toxicity (c) III 0.6630 66.30%
Estrogen receptor binding + 0.8098 80.98%
Androgen receptor binding + 0.6774 67.74%
Thyroid receptor binding + 0.5884 58.84%
Glucocorticoid receptor binding + 0.7177 71.77%
Aromatase binding + 0.6435 64.35%
PPAR gamma + 0.8007 80.07%
Honey bee toxicity - 0.7321 73.21%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9591 95.91%

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 99.71% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 97.55% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 97.31% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.16% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.93% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.66% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.12% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.98% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.62% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.48% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.40% 93.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.36% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.24% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.31% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.22% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.90% 91.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.94% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.85% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.21% 94.66%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.78% 99.18%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.61% 92.12%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.36% 96.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.80% 85.14%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.96% 91.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.91% 97.14%
CHEMBL1949 P62937 Cyclophilin A 80.36% 98.57%

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 75632864
LOTUS LTS0118864
wikiData Q105213126