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

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Internal ID a02be183-58a1-499c-9d79-00fefda3a551
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[6,9-bis(2-amino-2-oxoethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC=CC2=CC=C(C=C2)O
SMILES (Isomeric) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC=CC2=CC=C(C=C2)O
InChI InChI=1S/C39H51N7O10/c1-22(2)32-37(53)43-27(20-29(40)48)35(51)42-28(21-30(41)49)36(52)46-33(23(3)4)39(55)56-24(5)34(38(54)45-32)44-31(50)15-13-11-9-7-6-8-10-12-14-25-16-18-26(47)19-17-25/h6-19,22-24,27-28,32-34,47H,20-21H2,1-5H3,(H2,40,48)(H2,41,49)(H,42,51)(H,43,53)(H,44,50)(H,45,54)(H,46,52)
InChI Key PHJHUSAIVDFHQZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H51N7O10
Molecular Weight 777.90 g/mol
Exact Mass 777.36974085 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7239 72.39%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.3969 39.69%
OATP2B1 inhibitior + 0.5772 57.72%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9786 97.86%
P-glycoprotein inhibitior + 0.7603 76.03%
P-glycoprotein substrate + 0.7867 78.67%
CYP3A4 substrate + 0.6290 62.90%
CYP2C9 substrate - 0.6282 62.82%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition - 0.6468 64.68%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition + 0.5965 59.65%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.8128 81.28%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3794 37.94%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6936 69.36%
Acute Oral Toxicity (c) III 0.6375 63.75%
Estrogen receptor binding + 0.7908 79.08%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.7042 70.42%
Aromatase binding + 0.5610 56.10%
PPAR gamma + 0.7624 76.24%
Honey bee toxicity - 0.8277 82.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.4809 48.09%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.23% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.96% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.66% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.50% 96.47%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.91% 83.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.82% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 87.73% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.65% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.04% 90.71%
CHEMBL1949 P62937 Cyclophilin A 84.19% 98.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.87% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 83.77% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.84% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.29% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.14% 85.00%

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 162816588
LOTUS LTS0032507
wikiData Q104194740