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[(3-Methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-methylamino]oxymethyl acetate

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 7c6c9d47-8133-4a38-8198-c0a48030f4d5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name [(3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-methylamino]oxymethyl acetate
SMILES (Canonical) CC(=O)OCON(C)C1CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C(C1OC)(O2)C)CNC6=O
SMILES (Isomeric) CC(=O)OCON(C)C1CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C(C1OC)(O2)C)CNC6=O
InChI InChI=1S/C31H30N4O6/c1-16(36)39-15-40-33(3)22-13-23-34-20-11-7-5-9-17(20)25-26-19(14-32-30(26)37)24-18-10-6-8-12-21(18)35(28(24)27(25)34)31(2,41-23)29(22)38-4/h5-12,22-23,29H,13-15H2,1-4H3,(H,32,37)
InChI Key BFRBLQYPYHCFPY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30N4O6
Molecular Weight 554.60 g/mol
Exact Mass 554.21653469 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.52
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3-Methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-methylamino]oxymethyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6873 68.73%
Caco-2 - 0.7472 74.72%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5171 51.71%
OATP2B1 inhibitior - 0.7216 72.16%
OATP1B1 inhibitior + 0.8425 84.25%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8359 83.59%
BSEP inhibitior + 0.9938 99.38%
P-glycoprotein inhibitior + 0.8924 89.24%
P-glycoprotein substrate + 0.8836 88.36%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition + 0.8825 88.25%
CYP2C9 inhibition - 0.5952 59.52%
CYP2C19 inhibition - 0.6211 62.11%
CYP2D6 inhibition - 0.8287 82.87%
CYP1A2 inhibition - 0.8118 81.18%
CYP2C8 inhibition + 0.7410 74.10%
CYP inhibitory promiscuity + 0.6820 68.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5410 54.10%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9504 95.04%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8733 87.33%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6698 66.98%
skin sensitisation - 0.8626 86.26%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5425 54.25%
Acute Oral Toxicity (c) III 0.5735 57.35%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7015 70.15%
Thyroid receptor binding + 0.6843 68.43%
Glucocorticoid receptor binding + 0.8596 85.96%
Aromatase binding + 0.7276 72.76%
PPAR gamma + 0.6975 69.75%
Honey bee toxicity - 0.7084 70.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7869 78.69%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.50% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.49% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.72% 81.14%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 98.49% 80.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.83% 94.45%
CHEMBL3384 Q16512 Protein kinase N1 97.76% 80.71%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 97.36% 90.48%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 96.91% 88.81%
CHEMBL2801 Q13557 CaM kinase II delta 96.79% 84.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 96.78% 85.11%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 96.38% 96.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.15% 83.10%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.89% 89.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.45% 87.16%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.44% 95.64%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 95.02% 89.23%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 94.93% 80.00%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 94.86% 81.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.59% 95.56%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 93.41% 83.65%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.30% 90.08%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 92.28% 91.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.23% 94.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 92.13% 88.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 91.95% 90.95%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 91.94% 94.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.91% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 91.46% 91.83%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.20% 91.79%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 89.05% 96.47%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 89.03% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.68% 98.59%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.47% 95.83%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.41% 89.44%
CHEMBL2996 Q05655 Protein kinase C delta 87.12% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.80% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.05% 93.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.58% 85.30%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.54% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.73% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.72% 93.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.56% 88.56%
CHEMBL3820 P35557 Hexokinase type IV 84.11% 91.96%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.07% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.96% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.50% 99.23%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.42% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.22% 92.62%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 82.05% 82.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.42% 96.39%

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 85149071
LOTUS LTS0160104
wikiData Q103816715