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[1-[[5-Benzyl-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl] hydrogen sulfate

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 49635a5e-74ce-4018-90cf-63b6383df466
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [1-[[5-benzyl-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)62-23(5)31(47-35(54)28(20-50)63-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)
InChI Key CBOQYDTUADEFQZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H63N9O14S
Molecular Weight 926.00 g/mol
Exact Mass 925.42151889 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -2.42
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[[5-Benzyl-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7517 75.17%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5417 54.17%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8533 85.33%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8665 86.65%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.9060 90.60%
CYP2C9 inhibition - 0.7298 72.98%
CYP2C19 inhibition - 0.7185 71.85%
CYP2D6 inhibition - 0.8587 85.87%
CYP1A2 inhibition - 0.7405 74.05%
CYP2C8 inhibition + 0.7287 72.87%
CYP inhibitory promiscuity - 0.9765 97.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5785 57.85%
Eye corrosion - 0.9767 97.67%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9110 91.10%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4700 47.00%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5096 50.96%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7040 70.40%
Acute Oral Toxicity (c) III 0.5697 56.97%
Estrogen receptor binding + 0.8227 82.27%
Androgen receptor binding + 0.6585 65.85%
Thyroid receptor binding + 0.5966 59.66%
Glucocorticoid receptor binding + 0.6600 66.00%
Aromatase binding + 0.6003 60.03%
PPAR gamma + 0.7910 79.10%
Honey bee toxicity - 0.7203 72.03%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.4024 40.24%

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 99.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.45% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.07% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 96.90% 95.93%
CHEMBL4040 P28482 MAP kinase ERK2 96.48% 83.82%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.30% 93.03%
CHEMBL4072 P07858 Cathepsin B 96.24% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.73% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.71% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 93.67% 98.59%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.86% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.40% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL3837 P07711 Cathepsin L 90.52% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.78% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.08% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.10% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.99% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.00% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.14% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.54% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.72% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.22% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.09% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.96% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.62% 92.88%

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 75113780
LOTUS LTS0019738
wikiData Q103817519