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9-Tert-butyl-3,7,13,15,16-pentamethyl-12-(2-methylpropyl)-21-propan-2-yl-10-oxa-1,13,16,19,22-pentazabicyclo[22.3.0]heptacos-7-ene-2,11,14,17,20,23-hexone

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 c43ff1b8-118a-43e9-ab50-634c1aace424
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 9-tert-butyl-3,7,13,15,16-pentamethyl-12-(2-methylpropyl)-21-propan-2-yl-10-oxa-1,13,16,19,22-pentazabicyclo[22.3.0]heptacos-7-ene-2,11,14,17,20,23-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H63N5O7/c1-22(2)19-28-36(48)49-29(37(8,9)10)20-24(5)15-13-16-25(6)34(46)42-18-14-17-27(42)32(44)39-31(23(3)4)33(45)38-21-30(43)40(11)26(7)35(47)41(28)12/h20,22-23,25-29,31H,13-19,21H2,1-12H3,(H,38,45)(H,39,44)
InChI Key XXTPBUDGINBRRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H63N5O7
Molecular Weight 689.90 g/mol
Exact Mass 689.47274937 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-Tert-butyl-3,7,13,15,16-pentamethyl-12-(2-methylpropyl)-21-propan-2-yl-10-oxa-1,13,16,19,22-pentazabicyclo[22.3.0]heptacos-7-ene-2,11,14,17,20,23-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6381 63.81%
Caco-2 - 0.8107 81.07%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4695 46.95%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8363 83.63%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7727 77.27%
P-glycoprotein inhibitior + 0.7691 76.91%
P-glycoprotein substrate + 0.8233 82.33%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.9122 91.22%
CYP2C9 inhibition - 0.8320 83.20%
CYP2C19 inhibition - 0.7762 77.62%
CYP2D6 inhibition - 0.9333 93.33%
CYP1A2 inhibition - 0.8334 83.34%
CYP2C8 inhibition + 0.5285 52.85%
CYP inhibitory promiscuity - 0.9731 97.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4921 49.21%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.8906 89.06%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4497 44.97%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.7304 73.04%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6514 65.14%
Acute Oral Toxicity (c) III 0.6444 64.44%
Estrogen receptor binding + 0.7296 72.96%
Androgen receptor binding + 0.7163 71.63%
Thyroid receptor binding + 0.5374 53.74%
Glucocorticoid receptor binding + 0.7128 71.28%
Aromatase binding + 0.6621 66.21%
PPAR gamma + 0.6736 67.36%
Honey bee toxicity - 0.7166 71.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8681 86.81%

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 99.06% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.86% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.67% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.53% 96.31%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 97.69% 90.93%
CHEMBL3524 P56524 Histone deacetylase 4 97.14% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.89% 85.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.89% 94.66%
CHEMBL1902 P62942 FK506-binding protein 1A 93.93% 97.05%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.59% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.72% 93.40%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.55% 94.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.22% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.76% 89.00%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 87.40% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.77% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.59% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.31% 82.38%
CHEMBL3384 Q16512 Protein kinase N1 85.94% 80.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.56% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.56% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.39% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.31% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.25% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.34% 99.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.23% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.62% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.51% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.67% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.32% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.06% 99.23%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.51% 91.76%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162816064
LOTUS LTS0047820
wikiData Q104201439