9-Methoxyellipticine

Details

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Internal ID 134504e8-d9fe-46f3-8dd8-2cc9b819047f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
SMILES (Canonical) CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C
SMILES (Isomeric) CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C
InChI InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3
InChI Key BKRMCDAOAQWNTG-UHFFFAOYSA-N
Popularity 82 references in papers

Physical and Chemical Properties

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Molecular Formula C18H16N2O
Molecular Weight 276.30 g/mol
Exact Mass 276.126263138 g/mol
Topological Polar Surface Area (TPSA) 37.90 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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10371-86-5
9-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
9-Methoxyellipticin
Methoxyelliptione
Methoxyellipticine
ICI 180 base
Ellipticine, 9-methoxy-
AT 181
ICIG 772
NSC69187
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 9-Methoxyellipticine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6008 60.08%
Blood Brain Barrier + 0.7379 73.79%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8300 83.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9331 93.31%
OATP1B3 inhibitior + 0.9519 95.19%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7539 75.39%
P-glycoprotein inhibitior - 0.7646 76.46%
P-glycoprotein substrate - 0.5104 51.04%
CYP3A4 substrate - 0.5174 51.74%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7611 76.11%
CYP3A4 inhibition + 0.7976 79.76%
CYP2C9 inhibition - 0.8333 83.33%
CYP2C19 inhibition - 0.7103 71.03%
CYP2D6 inhibition + 0.8942 89.42%
CYP1A2 inhibition + 0.9502 95.02%
CYP2C8 inhibition + 0.7850 78.50%
CYP inhibitory promiscuity + 0.7351 73.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9723 97.23%
Carcinogenicity (trinary) Non-required 0.4523 45.23%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.6096 60.96%
Skin irritation - 0.8180 81.80%
Skin corrosion - 0.9622 96.22%
Ames mutagenesis + 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6429 64.29%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5013 50.13%
skin sensitisation - 0.9274 92.74%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.8319 83.19%
Acute Oral Toxicity (c) III 0.5614 56.14%
Estrogen receptor binding + 0.8674 86.74%
Androgen receptor binding + 0.7354 73.54%
Thyroid receptor binding + 0.8282 82.82%
Glucocorticoid receptor binding + 0.8939 89.39%
Aromatase binding + 0.8904 89.04%
PPAR gamma + 0.7210 72.10%
Honey bee toxicity - 0.8977 89.77%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity - 0.7253 72.53%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1936 P10721 Stem cell growth factor receptor 600 nM
IC50
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 99.51% 93.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.27% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 98.24% 85.30%
CHEMBL255 P29275 Adenosine A2b receptor 96.94% 98.59%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.64% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.18% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.09% 91.11%
CHEMBL4208 P20618 Proteasome component C5 91.72% 90.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 91.72% 96.47%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 91.63% 80.96%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.53% 96.09%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 91.16% 95.55%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.80% 93.99%
CHEMBL2535 P11166 Glucose transporter 90.78% 98.75%
CHEMBL1907 P15144 Aminopeptidase N 90.69% 93.31%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.74% 93.65%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.14% 85.49%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 88.93% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.38% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.02% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.90% 91.49%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 86.33% 96.11%
CHEMBL5543 Q9Y463 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 85.59% 94.70%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.70% 97.53%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.62% 89.44%
CHEMBL5747 Q92793 CREB-binding protein 84.40% 95.12%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.33% 85.14%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 84.13% 85.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.78% 91.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.97% 92.94%
CHEMBL1781 P11387 DNA topoisomerase I 82.72% 97.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.42% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.94% 95.48%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.42% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.12% 99.15%

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.
Ochrosia acuminata
Ochrosia compta
Ochrosia elliptica
Ochrosia moorei
Ochrosia vitiensis

Cross-Links

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PubChem 72512
LOTUS LTS0095180
wikiData Q27290521