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4-(Hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one

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 5990831f-2ff1-49a3-bd42-9b66181be8ff
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one
SMILES (Canonical) COC1=C(OC2CC1(N3C4=CC=CC=C4C5=C6CNC(=O)C6=C7C8=CC=CC=C8N2C7=C53)OC)CO
SMILES (Isomeric) COC1=C(OC2CC1(N3C4=CC=CC=C4C5=C6CNC(=O)C6=C7C8=CC=CC=C8N2C7=C53)OC)CO
InChI InChI=1S/C28H23N3O5/c1-34-26-19(13-32)36-20-11-28(26,35-2)31-18-10-6-4-8-15(18)21-16-12-29-27(33)23(16)22-14-7-3-5-9-17(14)30(20)24(22)25(21)31/h3-10,20,32H,11-13H2,1-2H3,(H,29,33)
InChI Key BORNSRKIOQKELD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H23N3O5
Molecular Weight 481.50 g/mol
Exact Mass 481.16377084 g/mol
Topological Polar Surface Area (TPSA) 86.90 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(Hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8305 83.05%
Caco-2 - 0.6587 65.87%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4323 43.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9014 90.14%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9839 98.39%
P-glycoprotein inhibitior + 0.8265 82.65%
P-glycoprotein substrate + 0.7750 77.50%
CYP3A4 substrate + 0.6697 66.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.6396 63.96%
CYP2C9 inhibition - 0.7331 73.31%
CYP2C19 inhibition - 0.7845 78.45%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition - 0.7700 77.00%
CYP2C8 inhibition + 0.5847 58.47%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6152 61.52%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.7825 78.25%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis + 0.6582 65.82%
Human Ether-a-go-go-Related Gene inhibition - 0.3789 37.89%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5823 58.23%
skin sensitisation - 0.8695 86.95%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7237 72.37%
Acute Oral Toxicity (c) III 0.5648 56.48%
Estrogen receptor binding + 0.7463 74.63%
Androgen receptor binding + 0.6452 64.52%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding + 0.7784 77.84%
Aromatase binding + 0.6890 68.90%
PPAR gamma + 0.7451 74.51%
Honey bee toxicity - 0.8197 81.97%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.3830 38.30%

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 98.89% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.89% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.43% 93.99%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 97.42% 81.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.09% 94.45%
CHEMBL3384 Q16512 Protein kinase N1 96.53% 80.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.24% 83.10%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.69% 87.16%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.15% 95.56%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 94.78% 81.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.57% 89.00%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 93.45% 80.00%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 92.40% 90.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 92.21% 95.83%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 91.94% 94.29%
CHEMBL2801 Q13557 CaM kinase II delta 90.74% 84.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.66% 85.11%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.52% 80.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 90.40% 88.81%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 90.36% 89.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.29% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.18% 91.79%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.04% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.28% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.19% 90.08%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 89.17% 91.83%
CHEMBL3820 P35557 Hexokinase type IV 88.31% 91.96%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 88.14% 96.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.54% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.54% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.44% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.98% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.47% 86.33%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 86.26% 89.32%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 86.17% 96.00%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 85.51% 90.48%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 85.36% 83.65%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 84.81% 88.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.76% 96.47%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.38% 92.67%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.95% 98.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.73% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.39% 92.62%

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.
Hypericum ellipticum

Cross-Links

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PubChem 72501071
LOTUS LTS0136003
wikiData Q105112347