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3,6-Dibenzyl-12-butan-2-yl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-24-(2-methylsulfinylethyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

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 f481fab2-459e-4d3d-9e31-00ebd2cfba18
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3,6-dibenzyl-12-butan-2-yl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-24-(2-methylsulfinylethyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H90N8O12S/c1-16-38(8)48-57(75)65(13)47(37(6)7)52(70)62-43(33-39-24-19-17-20-25-39)54(72)63(11)45(34-40-26-21-18-22-27-40)56(74)67-30-23-28-44(67)50(68)60-41(29-31-80(15)78)53(71)64(12)46(36(4)5)51(69)61-42(32-35(2)3)55(73)66(14)49(58(76)79-48)59(9,10)77/h17-22,24-27,35-38,41-49,77H,16,23,28-34H2,1-15H3,(H,60,68)(H,61,69)(H,62,70)
InChI Key LWWLFVPYKYLVRJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H90N8O12S
Molecular Weight 1135.50 g/mol
Exact Mass 1134.63989151 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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SCHEMBL31386593

2D Structure

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2D Structure of 3,6-Dibenzyl-12-butan-2-yl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-24-(2-methylsulfinylethyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8454 84.54%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5670 56.70%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9678 96.78%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.8644 86.44%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.8298 82.98%
CYP3A4 inhibition - 0.6446 64.46%
CYP2C9 inhibition - 0.7413 74.13%
CYP2C19 inhibition - 0.7592 75.92%
CYP2D6 inhibition - 0.8411 84.11%
CYP1A2 inhibition - 0.8722 87.22%
CYP2C8 inhibition + 0.7279 72.79%
CYP inhibitory promiscuity - 0.9692 96.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5895 58.95%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6786 67.86%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5181 51.81%
skin sensitisation - 0.8587 85.87%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8583 85.83%
Acute Oral Toxicity (c) III 0.6308 63.08%
Estrogen receptor binding + 0.7733 77.33%
Androgen receptor binding + 0.7504 75.04%
Thyroid receptor binding + 0.6545 65.45%
Glucocorticoid receptor binding + 0.7471 74.71%
Aromatase binding + 0.5772 57.72%
PPAR gamma + 0.8118 81.18%
Honey bee toxicity - 0.7420 74.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9683 96.83%

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 99.82% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.03% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.63% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.72% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.43% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.19% 93.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.82% 96.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.19% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.07% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.01% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 87.92% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.90% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.67% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 84.49% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.74% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 83.67% 92.97%
CHEMBL4616 Q92847 Ghrelin receptor 83.41% 92.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.16% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.53% 96.37%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.91% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.25% 93.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.00% 99.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.59% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 192656
LOTUS LTS0107358
wikiData Q105158616