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N-[10-hydroxy-9-[(4-hydroxyphenyl)methyl]-2-methyl-4,7,12-trioxo-1-oxa-5,8-diazacyclododec-3-yl]-4-methoxybenzamide

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 7f23add7-2944-4aba-8acc-1d7aa3bf3396
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-[10-hydroxy-9-[(4-hydroxyphenyl)methyl]-2-methyl-4,7,12-trioxo-1-oxa-5,8-diazacyclododec-3-yl]-4-methoxybenzamide
SMILES (Canonical) CC1C(C(=O)NCC(=O)NC(C(CC(=O)O1)O)CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)OC
SMILES (Isomeric) CC1C(C(=O)NCC(=O)NC(C(CC(=O)O1)O)CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)OC
InChI InChI=1S/C25H29N3O8/c1-14-23(28-24(33)16-5-9-18(35-2)10-6-16)25(34)26-13-21(31)27-19(20(30)12-22(32)36-14)11-15-3-7-17(29)8-4-15/h3-10,14,19-20,23,29-30H,11-13H2,1-2H3,(H,26,34)(H,27,31)(H,28,33)
InChI Key BTCSAJYXUASTSJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H29N3O8
Molecular Weight 499.50 g/mol
Exact Mass 499.19546489 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[10-hydroxy-9-[(4-hydroxyphenyl)methyl]-2-methyl-4,7,12-trioxo-1-oxa-5,8-diazacyclododec-3-yl]-4-methoxybenzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4763 47.63%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5583 55.83%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8160 81.60%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9138 91.38%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.8053 80.53%
CYP3A4 substrate + 0.6772 67.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7990 79.90%
CYP3A4 inhibition - 0.5686 56.86%
CYP2C9 inhibition - 0.8507 85.07%
CYP2C19 inhibition - 0.8570 85.70%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.8893 88.93%
CYP2C8 inhibition + 0.8380 83.80%
CYP inhibitory promiscuity - 0.7986 79.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6295 62.95%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9689 96.89%
Skin irritation - 0.8015 80.15%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6719 67.19%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5842 58.42%
Acute Oral Toxicity (c) III 0.6580 65.80%
Estrogen receptor binding + 0.5477 54.77%
Androgen receptor binding + 0.7049 70.49%
Thyroid receptor binding - 0.5536 55.36%
Glucocorticoid receptor binding - 0.4779 47.79%
Aromatase binding - 0.5990 59.90%
PPAR gamma + 0.5688 56.88%
Honey bee toxicity - 0.8138 81.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7802 78.02%

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 97.59% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.52% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.27% 99.17%
CHEMBL4208 P20618 Proteasome component C5 92.81% 90.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.50% 93.10%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.23% 95.89%
CHEMBL2535 P11166 Glucose transporter 89.37% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.78% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.32% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.74% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.00% 82.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.42% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.19% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.14% 94.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.89% 85.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.86% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.43% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.96% 94.80%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.60% 96.69%

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 72778236
LOTUS LTS0095331
wikiData Q103816993