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N-[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]-2,3-dihydroxypropanamide

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 4fc3c5b2-a728-4bc9-a3c4-3f429f730510
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[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]-2,3-dihydroxypropanamide
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)C(C)CC)OC)CCCN=C(N)N)NC(=O)C(CO)O)C
SMILES (Isomeric) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)C(C)CC)OC)CCCN=C(N)N)NC(=O)C(CO)O)C
InChI InChI=1S/C41H65N9O11/c1-8-22(3)31-40(59)61-24(5)32(48-36(55)29(52)21-51)37(56)45-26(16-13-19-44-41(42)43)34(53)46-27-17-18-30(60-7)50(38(27)57)33(23(4)9-2)39(58)49(6)28(35(54)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51-52H,8-9,13,16-21H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)
InChI Key FFTCTTXTQUKETH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H65N9O11
Molecular Weight 860.00 g/mol
Exact Mass 859.48035392 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -1.60
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[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]-2,3-dihydroxypropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8368 83.68%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.6255 62.55%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8873 88.73%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.8767 87.67%
CYP3A4 substrate + 0.7262 72.62%
CYP2C9 substrate - 0.8051 80.51%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.8655 86.55%
CYP2C9 inhibition - 0.7795 77.95%
CYP2C19 inhibition - 0.8271 82.71%
CYP2D6 inhibition - 0.8706 87.06%
CYP1A2 inhibition - 0.8491 84.91%
CYP2C8 inhibition + 0.7414 74.14%
CYP inhibitory promiscuity - 0.9850 98.50%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6152 61.52%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.7657 76.57%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4610 46.10%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5062 50.62%
skin sensitisation - 0.8379 83.79%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5338 53.38%
Acute Oral Toxicity (c) III 0.5712 57.12%
Estrogen receptor binding + 0.8150 81.50%
Androgen receptor binding + 0.6534 65.34%
Thyroid receptor binding + 0.5940 59.40%
Glucocorticoid receptor binding + 0.6376 63.76%
Aromatase binding + 0.6117 61.17%
PPAR gamma + 0.7753 77.53%
Honey bee toxicity - 0.7267 72.67%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.7167 71.67%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.84% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.75% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.64% 98.95%
CHEMBL4072 P07858 Cathepsin B 97.38% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.06% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.84% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.32% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.84% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.65% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.14% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.95% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.88% 96.47%
CHEMBL3837 P07711 Cathepsin L 86.36% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.23% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.71% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.22% 85.14%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.15% 88.42%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.56% 92.88%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.10% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 81.48% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.19% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.68% 100.00%
CHEMBL5028 O14672 ADAM10 80.55% 97.50%

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 75113731
LOTUS LTS0020395
wikiData Q103818970