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3-Benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-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 9b3aa795-078d-41a6-9cd0-2ed313a4ec6a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-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/C43H63N5O9/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/h1,14,16-17,19-20,25-28,30-35H,13,15,18,21-24H2,2-11H3,(H,44,50)(H,45,49)(H,46,55)
InChI Key UDYHMKFAZLLWNB-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 8

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-ynyl-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 - 0.7155 71.55%
Caco-2 - 0.8517 85.17%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4797 47.97%
OATP2B1 inhibitior + 0.5725 57.25%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8297 82.97%
P-glycoprotein inhibitior + 0.7911 79.11%
P-glycoprotein substrate + 0.8266 82.66%
CYP3A4 substrate + 0.7133 71.33%
CYP2C9 substrate - 0.6250 62.50%
CYP2D6 substrate - 0.8312 83.12%
CYP3A4 inhibition - 0.7648 76.48%
CYP2C9 inhibition - 0.8181 81.81%
CYP2C19 inhibition - 0.8052 80.52%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.8961 89.61%
CYP2C8 inhibition + 0.6961 69.61%
CYP inhibitory promiscuity - 0.9574 95.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6216 62.16%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7077 70.77%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8776 87.76%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7455 74.55%
Acute Oral Toxicity (c) III 0.6475 64.75%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.6609 66.09%
Thyroid receptor binding + 0.5957 59.57%
Glucocorticoid receptor binding + 0.6975 69.75%
Aromatase binding + 0.6310 63.10%
PPAR gamma + 0.7916 79.16%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8779 87.79%

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 99.79% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 97.03% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.44% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.19% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.76% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.76% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 94.58% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.72% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.22% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.18% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.02% 97.64%
CHEMBL3837 P07711 Cathepsin L 92.30% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.12% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 91.57% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.84% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.30% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.68% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.61% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.32% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.21% 93.03%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.37% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.25% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 82.50% 97.79%
CHEMBL4072 P07858 Cathepsin B 82.23% 93.67%
CHEMBL228 P31645 Serotonin transporter 82.04% 95.51%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.01% 99.18%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.98% 91.76%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.30% 95.83%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.18% 91.43%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.79% 92.12%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.56% 97.14%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.14% 96.25%

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 73836308
LOTUS LTS0058224
wikiData Q105270633