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(3S,6S,9S,12S,13R,16S,19S)-6-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-enyl-3,9-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 032407d4-1ae6-4d9d-9abf-302d2f57bbfc
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12S,13R,16S,19S)-6-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-enyl-3,9-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/C41H62N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28-,30-,31-,32+,33-,34-,35-/m0/s1
InChI Key LZACOZXZESEOFK-XYHCCKBFSA-N
Popularity 2 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 (3S,6S,9S,12S,13R,16S,19S)-6-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-enyl-3,9-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 + 0.7564 75.64%
Caco-2 - 0.8126 81.26%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3711 37.11%
OATP2B1 inhibitior + 0.5749 57.49%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9110 91.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9687 96.87%
P-glycoprotein inhibitior + 0.8043 80.43%
P-glycoprotein substrate + 0.8276 82.76%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition - 0.7156 71.56%
CYP2C9 inhibition - 0.8387 83.87%
CYP2C19 inhibition - 0.7798 77.98%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.8356 83.56%
CYP2C8 inhibition + 0.6452 64.52%
CYP inhibitory promiscuity - 0.9430 94.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5898 58.98%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.7821 78.21%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4449 44.49%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7177 71.77%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7357 73.57%
Acute Oral Toxicity (c) III 0.7430 74.30%
Estrogen receptor binding + 0.7610 76.10%
Androgen receptor binding + 0.7038 70.38%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.7215 72.15%
Aromatase binding + 0.5755 57.55%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.7644 76.44%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9583 95.83%

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 97.29% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.98% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.51% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 94.20% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.58% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.51% 82.38%
CHEMBL1978 P11511 Cytochrome P450 19A1 92.84% 91.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.37% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.21% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.59% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.35% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.65% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.55% 86.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.93% 96.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.54% 93.03%
CHEMBL240 Q12809 HERG 87.35% 89.76%
CHEMBL1949 P62937 Cyclophilin A 86.39% 98.57%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.06% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.44% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.49% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.42% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.34% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.08% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.46% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.26% 98.33%
CHEMBL1937 Q92769 Histone deacetylase 2 81.80% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.23% 85.14%

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 637421
LOTUS LTS0215413
wikiData Q105159717