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(3S,6S,9S,13S,19R,22S)-19-benzyl-4,6,12,12,20-pentamethyl-3,9-di(propan-2-yl)-13-propyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

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 de5d888e-2c4e-4606-af3e-4882b582546f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,13S,19R,22S)-19-benzyl-4,6,12,12,20-pentamethyl-3,9-di(propan-2-yl)-13-propyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H59N5O9/c1-11-16-29-39(7,8)38(51)53-32(24(4)5)34(47)41-25(6)35(48)43(10)31(23(2)3)37(50)44-20-15-19-27(44)36(49)42(9)28(21-26-17-13-12-14-18-26)33(46)40-22-30(45)52-29/h12-14,17-18,23-25,27-29,31-32H,11,15-16,19-22H2,1-10H3,(H,40,46)(H,41,47)/t25-,27-,28+,29-,31-,32-/m0/s1
InChI Key WIFAOXKADBNEPT-YXZLJGEISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H59N5O9
Molecular Weight 741.90 g/mol
Exact Mass 741.43127848 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6S,9S,13S,19R,22S)-19-benzyl-4,6,12,12,20-pentamethyl-3,9-di(propan-2-yl)-13-propyl-10,14-dioxa-1,4,7,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8797 87.97%
Caco-2 - 0.8328 83.28%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5862 58.62%
OATP2B1 inhibitior + 0.5730 57.30%
OATP1B1 inhibitior + 0.8123 81.23%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9357 93.57%
P-glycoprotein inhibitior + 0.8200 82.00%
P-glycoprotein substrate + 0.8534 85.34%
CYP3A4 substrate + 0.7021 70.21%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.8245 82.45%
CYP3A4 inhibition - 0.7518 75.18%
CYP2C9 inhibition - 0.8226 82.26%
CYP2C19 inhibition - 0.7305 73.05%
CYP2D6 inhibition - 0.8973 89.73%
CYP1A2 inhibition - 0.9263 92.63%
CYP2C8 inhibition + 0.6585 65.85%
CYP inhibitory promiscuity - 0.9559 95.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9251 92.51%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9000 90.00%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7009 70.09%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8835 88.35%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8180 81.80%
Acute Oral Toxicity (c) III 0.6838 68.38%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding + 0.6511 65.11%
Thyroid receptor binding + 0.5870 58.70%
Glucocorticoid receptor binding + 0.7583 75.83%
Aromatase binding + 0.6101 61.01%
PPAR gamma + 0.7845 78.45%
Honey bee toxicity - 0.7816 78.16%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8462 84.62%

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 99.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.35% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.31% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.43% 94.45%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.34% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.48% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 92.81% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.08% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.05% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.61% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 89.95% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.50% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.97% 90.08%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.27% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.15% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.12% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.42% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.88% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.36% 96.38%
CHEMBL4208 P20618 Proteasome component C5 82.84% 90.00%
CHEMBL240 Q12809 HERG 82.61% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.25% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.36% 98.33%

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 162974195
LOTUS LTS0245346
wikiData Q105306192