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3-Benzyl-7,12,17-trimethyl-13-pent-4-ynyl-6,9,16-tri(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 4b68f35e-aaa4-42c4-bfc9-0d30076e1774
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical) CC1C(OC(=O)C(N(C(=O)C2CCCN2C(=O)C(OC(=O)C(N(C(=O)C(NC1=O)C(C)C)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CCCC#C
SMILES (Isomeric) CC1C(OC(=O)C(N(C(=O)C2CCCN2C(=O)C(OC(=O)C(N(C(=O)C(NC1=O)C(C)C)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CCCC#C
InChI InChI=1S/C40H58N4O8/c1-11-12-14-21-30-27(8)35(45)41-32(24(2)3)38(48)43(10)34(26(6)7)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42(9)33(25(4)5)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)
InChI Key DIXVUYUBAUWGGM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58N4O8
Molecular Weight 722.90 g/mol
Exact Mass 722.42546482 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Benzyl-7,12,17-trimethyl-13-pent-4-ynyl-6,9,16-tri(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 - 0.5120 51.20%
Caco-2 - 0.8084 80.84%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4788 47.88%
OATP2B1 inhibitior + 0.7175 71.75%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9495 94.95%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate + 0.7855 78.55%
CYP3A4 substrate + 0.6834 68.34%
CYP2C9 substrate + 0.5779 57.79%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.8734 87.34%
CYP2C9 inhibition - 0.8021 80.21%
CYP2C19 inhibition - 0.7497 74.97%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.8757 87.57%
CYP2C8 inhibition + 0.5554 55.54%
CYP inhibitory promiscuity - 0.9223 92.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6476 64.76%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9278 92.78%
Skin irritation - 0.8079 80.79%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6783 67.83%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5694 56.94%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7514 75.14%
Acute Oral Toxicity (c) III 0.7165 71.65%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding + 0.7040 70.40%
Thyroid receptor binding + 0.5831 58.31%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding + 0.5928 59.28%
PPAR gamma + 0.7609 76.09%
Honey bee toxicity - 0.8167 81.67%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8168 81.68%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.74% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.79% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.57% 85.14%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.46% 91.76%
CHEMBL1902 P62942 FK506-binding protein 1A 92.21% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.71% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.52% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.00% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 90.87% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.81% 97.25%
CHEMBL228 P31645 Serotonin transporter 89.26% 95.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL3837 P07711 Cathepsin L 88.18% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.03% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.61% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.71% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.61% 99.18%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.26% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.79% 90.71%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.97% 91.43%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.64% 88.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.21% 91.11%

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 75995941
LOTUS LTS0012590
wikiData Q103818435