PlantaeDB Logo
Login Sign-up

N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(3,5-dibromo-4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide

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 0cab9312-c2fd-441c-99b4-611e0ae4e3f7
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(3,5-dibromo-4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC=CC2=CC(=C(C(=C2)Br)O)Br)C
SMILES (Isomeric) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC=CC2=CC(=C(C(=C2)Br)O)Br)C
InChI InChI=1S/C40H51Br2N7O10/c1-6-22(4)33-40(58)59-23(5)34(47-31(52)16-14-12-10-8-7-9-11-13-15-24-17-25(41)35(53)26(42)18-24)39(57)48-32(21(2)3)38(56)46-27(19-29(43)50)36(54)45-28(20-30(44)51)37(55)49-33/h7-18,21-23,27-28,32-34,53H,6,19-20H2,1-5H3,(H2,43,50)(H2,44,51)(H,45,54)(H,46,56)(H,47,52)(H,48,57)(H,49,55)
InChI Key HTBRFQWHWBVFDI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H51Br2N7O10
Molecular Weight 949.70 g/mol
Exact Mass 949.20437 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(3,5-dibromo-4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9137 91.37%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3727 37.27%
OATP2B1 inhibitior + 0.5707 57.07%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9747 97.47%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate + 0.7956 79.56%
CYP3A4 substrate + 0.6481 64.81%
CYP2C9 substrate - 0.6256 62.56%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.5948 59.48%
CYP2C9 inhibition - 0.8044 80.44%
CYP2C19 inhibition - 0.7629 76.29%
CYP2D6 inhibition - 0.9121 91.21%
CYP1A2 inhibition - 0.8058 80.58%
CYP2C8 inhibition + 0.6235 62.35%
CYP inhibitory promiscuity - 0.8647 86.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7134 71.34%
Carcinogenicity (trinary) Non-required 0.4844 48.44%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.7981 79.81%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4234 42.34%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8278 82.78%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9101 91.01%
Acute Oral Toxicity (c) III 0.6215 62.15%
Estrogen receptor binding + 0.7960 79.60%
Androgen receptor binding + 0.7485 74.85%
Thyroid receptor binding + 0.6025 60.25%
Glucocorticoid receptor binding + 0.6543 65.43%
Aromatase binding + 0.5870 58.70%
PPAR gamma + 0.7606 76.06%
Honey bee toxicity - 0.7902 79.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9267 92.67%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.90% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.37% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.83% 96.47%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.66% 83.10%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.89% 80.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.85% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.36% 94.73%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.05% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.02% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.84% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.64% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.53% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.68% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.59% 89.50%
CHEMBL4072 P07858 Cathepsin B 81.81% 93.67%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.94% 94.80%
CHEMBL1949 P62937 Cyclophilin A 80.92% 98.57%

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 162816579
LOTUS LTS0036578
wikiData Q104168372