PlantaeDB Logo
Login Sign-up

[3-[[2-Butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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

Top
Internal ID 734c4abe-99f1-46ea-8b5b-d1f592d56df6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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/C40H62ClN9O15S/c1-8-20(4)32-38(58)49(6)26(17-22-11-13-28(63-7)23(41)16-22)34(54)47-30(19(2)3)39(59)65-21(5)31(48-35(55)27(51)18-64-66(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(32)37(25)57/h11,13,16,19-21,24-27,29-32,51-52H,8-10,12,14-15,17-18H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)
InChI Key MYVJMUMDWRYBGD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H62ClN9O15S
Molecular Weight 976.50 g/mol
Exact Mass 975.3774612 g/mol
Topological Polar Surface Area (TPSA) 369.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -2.15
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3-[[2-Butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7045 70.45%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5472 54.72%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7743 77.43%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.8791 87.91%
CYP3A4 substrate + 0.7453 74.53%
CYP2C9 substrate - 0.8091 80.91%
CYP2D6 substrate - 0.8342 83.42%
CYP3A4 inhibition - 0.7916 79.16%
CYP2C9 inhibition - 0.6918 69.18%
CYP2C19 inhibition - 0.6397 63.97%
CYP2D6 inhibition - 0.8427 84.27%
CYP1A2 inhibition - 0.6978 69.78%
CYP2C8 inhibition + 0.8128 81.28%
CYP inhibitory promiscuity - 0.9006 90.06%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5635 56.35%
Carcinogenicity (trinary) Non-required 0.5552 55.52%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7563 75.63%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4176 41.76%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5104 51.04%
skin sensitisation - 0.8218 82.18%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7735 77.35%
Acute Oral Toxicity (c) III 0.5758 57.58%
Estrogen receptor binding + 0.8358 83.58%
Androgen receptor binding + 0.7031 70.31%
Thyroid receptor binding + 0.6087 60.87%
Glucocorticoid receptor binding + 0.6270 62.70%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.7953 79.53%
Honey bee toxicity - 0.6833 68.33%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5504 55.04%
Fish aquatic toxicity + 0.9357 93.57%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.80% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.43% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.27% 83.82%
CHEMBL3837 P07711 Cathepsin L 98.12% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.73% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.52% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.17% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 95.86% 96.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.09% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.59% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.55% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 93.98% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.17% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.04% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.69% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.10% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.10% 96.90%
CHEMBL1949 P62937 Cyclophilin A 91.58% 98.57%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.37% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.22% 86.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.67% 94.66%
CHEMBL226 P30542 Adenosine A1 receptor 90.21% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.92% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.85% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.94% 92.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.35% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.11% 96.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.25% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.14% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.98% 93.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.67% 91.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.22% 97.25%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.76% 97.50%
CHEMBL3384 Q16512 Protein kinase N1 83.59% 80.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.29% 85.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.95% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.75% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.74% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.64% 98.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.51% 100.00%
CHEMBL2000 P03952 Plasma kallikrein 82.14% 93.92%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.73% 92.32%
CHEMBL2443 P49862 Kallikrein 7 81.69% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.63% 94.73%

Plants that contains it

Top
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

Top
PubChem 74976117
LOTUS LTS0268610
wikiData Q104172184