9-Methoxyellipticine
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 |
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 |
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. |

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% |
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% |
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.
To see more specific details click the taxa you are interested in.
Ochrosia acuminata |
Ochrosia compta |
Ochrosia elliptica |
Ochrosia moorei |
Ochrosia vitiensis |
PubChem | 72512 |
LOTUS | LTS0095180 |
wikiData | Q27290521 |