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(3R,6R,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-6,9-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 bf4c27bf-6845-4301-8fef-a0776b307353
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6R,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-6,9-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/C40H58N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31+,32-,33-,34+/m0/s1
InChI Key ZSVZJFSZXRBSGU-YAVWMIIDSA-N
Popularity 2 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) 151.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6R,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-ynyl-6,9-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 + 0.6473 64.73%
Caco-2 - 0.8282 82.82%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4282 42.82%
OATP2B1 inhibitior + 0.5744 57.44%
OATP1B1 inhibitior + 0.8322 83.22%
OATP1B3 inhibitior + 0.9045 90.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9362 93.62%
P-glycoprotein inhibitior + 0.8060 80.60%
P-glycoprotein substrate + 0.8115 81.15%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate + 0.5779 57.79%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.6814 68.14%
CYP2C9 inhibition - 0.8126 81.26%
CYP2C19 inhibition - 0.7709 77.09%
CYP2D6 inhibition - 0.9077 90.77%
CYP1A2 inhibition - 0.9048 90.48%
CYP2C8 inhibition + 0.6258 62.58%
CYP inhibitory promiscuity - 0.9167 91.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6351 63.51%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9284 92.84%
Skin irritation - 0.7998 79.98%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6770 67.70%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5569 55.69%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7351 73.51%
Acute Oral Toxicity (c) III 0.6928 69.28%
Estrogen receptor binding + 0.8134 81.34%
Androgen receptor binding + 0.6832 68.32%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.7288 72.88%
Aromatase binding + 0.5857 58.57%
PPAR gamma + 0.7897 78.97%
Honey bee toxicity - 0.7828 78.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9410 94.10%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.47% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.04% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.65% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.00% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.39% 82.38%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.46% 91.76%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.43% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.98% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 91.84% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.80% 95.89%
CHEMBL3837 P07711 Cathepsin L 90.49% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.55% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 89.34% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.02% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 88.33% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.43% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.33% 93.03%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.20% 92.67%
CHEMBL228 P31645 Serotonin transporter 86.04% 95.51%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.93% 99.18%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.50% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.98% 94.66%
CHEMBL1937 Q92769 Histone deacetylase 2 84.79% 94.75%
CHEMBL4072 P07858 Cathepsin B 84.72% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.27% 90.71%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 80.92% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 80.34% 98.59%

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 163046548
LOTUS LTS0191160
wikiData Q105382756