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N-[3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

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 77abe89e-0985-4f3e-848c-1cd83f9017f5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide
SMILES (Canonical) CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)C)C)CCC(=O)N)C
SMILES (Isomeric) CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)C)C)CCC(=O)N)C
InChI InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)
InChI Key OPTHDMYHZAOJMC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56N6O8
Molecular Weight 748.90 g/mol
Exact Mass 748.41596277 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6372 63.72%
Caco-2 - 0.8544 85.44%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4045 40.45%
OATP2B1 inhibitior + 0.5773 57.73%
OATP1B1 inhibitior + 0.8176 81.76%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.8523 85.23%
P-glycoprotein inhibitior + 0.7847 78.47%
P-glycoprotein substrate + 0.7174 71.74%
CYP3A4 substrate + 0.6419 64.19%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.8884 88.84%
CYP3A4 inhibition + 0.6384 63.84%
CYP2C9 inhibition - 0.9244 92.44%
CYP2C19 inhibition - 0.8890 88.90%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition - 0.7220 72.20%
CYP inhibitory promiscuity - 0.9926 99.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5699 56.99%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.7835 78.35%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6761 67.61%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5907 59.07%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7587 75.87%
Nephrotoxicity - 0.8112 81.12%
Acute Oral Toxicity (c) III 0.6323 63.23%
Estrogen receptor binding + 0.7729 77.29%
Androgen receptor binding + 0.6801 68.01%
Thyroid receptor binding + 0.6461 64.61%
Glucocorticoid receptor binding + 0.7306 73.06%
Aromatase binding + 0.5266 52.66%
PPAR gamma + 0.7482 74.82%
Honey bee toxicity - 0.8179 81.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.7927 79.27%

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
CHEMBL3837 P07711 Cathepsin L 96.07% 96.61%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.55% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.79% 89.34%
CHEMBL1949 P62937 Cyclophilin A 90.88% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.01% 96.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.78% 92.32%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.83% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 86.17% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 86.05% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.50% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.20% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.60% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.82% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.73% 85.31%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.42% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.66% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.62% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.56% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.53% 99.23%

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 74089745
LOTUS LTS0177825
wikiData Q104193599