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[3-[[5-Benzyl-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]-2-hydroxy-3-oxopropyl] 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 253addfe-2141-4f4b-a538-ce15f3eba310
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[5-benzyl-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]-2-hydroxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H65N9O14S/c1-8-22(3)31-40(58)64-24(5)32(48-36(54)29(51)21-63-65(59,60)61)37(55)45-26(16-13-19-44-41(42)43)34(52)46-27-17-18-30(62-7)50(38(27)56)33(23(4)9-2)39(57)49(6)28(35(53)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51H,8-9,13,16-21H2,1-7H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H4,42,43,44)(H,59,60,61)
InChI Key MAPYTJSQLKSZEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H65N9O14S
Molecular Weight 940.10 g/mol
Exact Mass 939.43716895 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[5-Benzyl-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]-2-hydroxy-3-oxopropyl] 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 - 0.7421 74.21%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4976 49.76%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9167 91.67%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate + 0.8790 87.90%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.8385 83.85%
CYP3A4 inhibition - 0.8969 89.69%
CYP2C9 inhibition - 0.7301 73.01%
CYP2C19 inhibition - 0.7158 71.58%
CYP2D6 inhibition - 0.8585 85.85%
CYP1A2 inhibition - 0.7373 73.73%
CYP2C8 inhibition + 0.7594 75.94%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5235 52.35%
Carcinogenicity (trinary) Non-required 0.5717 57.17%
Eye corrosion - 0.9773 97.73%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7593 75.93%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3924 39.24%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5634 56.34%
skin sensitisation - 0.8271 82.71%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5766 57.66%
Acute Oral Toxicity (c) III 0.5776 57.76%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.6752 67.52%
Thyroid receptor binding + 0.6064 60.64%
Glucocorticoid receptor binding + 0.6472 64.72%
Aromatase binding + 0.6162 61.62%
PPAR gamma + 0.7986 79.86%
Honey bee toxicity - 0.7016 70.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7551 75.51%

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 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.40% 83.82%
CHEMBL4072 P07858 Cathepsin B 98.29% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.48% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.39% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 90.84% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.57% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.43% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.23% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.69% 99.17%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.65% 96.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.14% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.38% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.47% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.39% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.10% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.42% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 86.31% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.30% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.86% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.01% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.78% 96.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.50% 92.88%
CHEMBL3837 P07711 Cathepsin L 82.75% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.36% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.33% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.30% 94.73%

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 75113732
LOTUS LTS0226306
wikiData Q104171511