(-)-Roemeroline
| Internal ID | c49efe1d-dc4b-4339-abdd-a890a615647f |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol |
| SMILES (Canonical) | CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5)O)OCO3 |
| SMILES (Isomeric) | CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5)O)OCO3 |
| InChI | InChI=1S/C18H17NO3/c1-19-5-4-10-8-15-18(22-9-21-15)17-13-3-2-12(20)6-11(13)7-14(19)16(10)17/h2-3,6,8,14,20H,4-5,7,9H2,1H3/t14-/m1/s1 |
| InChI Key | GSJMHLODFXWNEV-CQSZACIVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H17NO3 |
| Molecular Weight | 295.30 g/mol |
| Exact Mass | 295.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (?)-Roemeroline |
| CHEMBL499835 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | + | 0.8651 | 86.51% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4292 | 42.92% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6027 | 60.27% |
| P-glycoprotein inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein substrate | - | 0.5826 | 58.26% |
| CYP3A4 substrate | + | 0.6261 | 62.61% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | + | 0.6081 | 60.81% |
| CYP3A4 inhibition | - | 0.8751 | 87.51% |
| CYP2C9 inhibition | - | 0.9482 | 94.82% |
| CYP2C19 inhibition | - | 0.7264 | 72.64% |
| CYP2D6 inhibition | + | 0.8135 | 81.35% |
| CYP1A2 inhibition | + | 0.7657 | 76.57% |
| CYP2C8 inhibition | - | 0.7155 | 71.55% |
| CYP inhibitory promiscuity | - | 0.8181 | 81.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6305 | 63.05% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.7451 | 74.51% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6906 | 69.06% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7737 | 77.37% |
| Acute Oral Toxicity (c) | III | 0.5846 | 58.46% |
| Estrogen receptor binding | + | 0.6209 | 62.09% |
| Androgen receptor binding | + | 0.6641 | 66.41% |
| Thyroid receptor binding | - | 0.5343 | 53.43% |
| Glucocorticoid receptor binding | + | 0.6403 | 64.03% |
| Aromatase binding | - | 0.6058 | 60.58% |
| PPAR gamma | + | 0.6862 | 68.62% |
| Honey bee toxicity | - | 0.8893 | 88.93% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8398 | 83.98% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.91% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.38% | 95.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.99% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.26% | 96.77% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 92.06% | 91.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.80% | 98.35% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 90.83% | 82.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.94% | 90.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.07% | 91.79% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.00% | 95.78% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 86.29% | 83.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.89% | 89.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.36% | 85.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.30% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.60% | 95.89% |
| CHEMBL3984 | Q99640 | Tyrosine- and threonine-specific cdc2-inhibitory kinase | 83.38% | 85.00% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 82.58% | 95.69% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.08% | 93.10% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.03% | 95.34% |
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.
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| PubChem | 15559920 |
| NPASS | NPC298979 |
| LOTUS | LTS0273281 |
| wikiData | Q105137594 |