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3-Benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pent-4-enyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-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 00bc744f-8e80-4088-bf07-2b519496ca6c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pent-4-enyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)44(10)35(27(7)12-2)41(51)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)43(9)34(26(5)6)40(50)52-31/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)
InChI Key MGCXOVOYIFZHHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62N4O8
Molecular Weight 739.00 g/mol
Exact Mass 738.45676495 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pent-4-enyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8049 80.49%
Caco-2 - 0.8121 81.21%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4032 40.32%
OATP2B1 inhibitior + 0.7161 71.61%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.8061 80.61%
P-glycoprotein substrate + 0.8047 80.47%
CYP3A4 substrate + 0.6905 69.05%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition - 0.7070 70.70%
CYP2C9 inhibition - 0.8222 82.22%
CYP2C19 inhibition - 0.7528 75.28%
CYP2D6 inhibition - 0.9016 90.16%
CYP1A2 inhibition - 0.8557 85.57%
CYP2C8 inhibition + 0.6516 65.16%
CYP inhibitory promiscuity - 0.9369 93.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5960 59.60%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9121 91.21%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6451 64.51%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6900 69.00%
Acute Oral Toxicity (c) III 0.7441 74.41%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.7104 71.04%
Aromatase binding + 0.5668 56.68%
PPAR gamma + 0.7774 77.74%
Honey bee toxicity - 0.7650 76.50%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9768 97.68%

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%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.03% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.87% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 95.71% 97.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.68% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.62% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.85% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.22% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.61% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.50% 82.38%
CHEMBL1937 Q92769 Histone deacetylase 2 91.08% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.96% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.84% 94.66%
CHEMBL3524 P56524 Histone deacetylase 4 88.83% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL1978 P11511 Cytochrome P450 19A1 87.60% 91.76%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.26% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.97% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.65% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.29% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.97% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.50% 97.14%
CHEMBL1949 P62937 Cyclophilin A 81.48% 98.57%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.93% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 80.72% 94.73%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.55% 92.12%

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 75091440
LOTUS LTS0184107
wikiData Q104171668