Mersinine A
| Internal ID | ba852e85-eef0-48f3-a892-cb05b86e568b |
| Taxonomy | Alkaloids and derivatives > Melodinus alkaloids |
| IUPAC Name | trimethyl (1R,12R,13R,16R,23R)-12-hydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-11,12,16-tricarboxylate |
| SMILES (Canonical) | COC(=O)C12CCC3C4(C1N(CC4)CC=C2)C5=C(C6=C(C=C5)OCO6)N(C3(C(=O)OC)O)C(=O)OC |
| SMILES (Isomeric) | COC(=O)[C@@]12CC[C@@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(C6=C(C=C5)OCO6)N([C@@]3(C(=O)OC)O)C(=O)OC |
| InChI | InChI=1S/C25H28N2O9/c1-32-20(28)23-8-4-11-26-12-10-24(19(23)26)14-5-6-15-18(36-13-35-15)17(14)27(22(30)34-3)25(31,21(29)33-2)16(24)7-9-23/h4-6,8,16,19,31H,7,9-13H2,1-3H3/t16-,19+,23+,24+,25-/m1/s1 |
| InChI Key | WTHKQEVBLOSRDI-QYJDRXKLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H28N2O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.17948047 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (5R,5aR,7aR,11aR,13aR)-5,5a,6,7,12,13-Hexahydro-5-hydroxy-4H,10H-1,3,- benzodioxolo[4,5-kappa]pyrrolo[3,2,1-mn][1,8]phenanthroline-4,5,7a(10aH)- tricarboxylic acid trimethyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8842 | 88.42% |
| Caco-2 | - | 0.5646 | 56.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6432 | 64.32% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9682 | 96.82% |
| P-glycoprotein inhibitior | + | 0.8381 | 83.81% |
| P-glycoprotein substrate | + | 0.6754 | 67.54% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.7280 | 72.80% |
| CYP3A4 inhibition | + | 0.7722 | 77.22% |
| CYP2C9 inhibition | - | 0.7068 | 70.68% |
| CYP2C19 inhibition | - | 0.5977 | 59.77% |
| CYP2D6 inhibition | - | 0.7899 | 78.99% |
| CYP1A2 inhibition | - | 0.8611 | 86.11% |
| CYP2C8 inhibition | + | 0.5192 | 51.92% |
| CYP inhibitory promiscuity | - | 0.7675 | 76.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5235 | 52.35% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.7838 | 78.38% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3608 | 36.08% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8704 | 87.04% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5668 | 56.68% |
| Acute Oral Toxicity (c) | III | 0.6645 | 66.45% |
| Estrogen receptor binding | + | 0.7655 | 76.55% |
| Androgen receptor binding | + | 0.7297 | 72.97% |
| Thyroid receptor binding | + | 0.5427 | 54.27% |
| Glucocorticoid receptor binding | + | 0.7186 | 71.86% |
| Aromatase binding | + | 0.5240 | 52.40% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.8096 | 80.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.03% | 85.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.89% | 96.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.48% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.88% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.43% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.57% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.17% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.48% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 87.44% | 97.50% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 85.66% | 98.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.08% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.82% | 94.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.70% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.66% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.36% | 89.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.69% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15511595 |
| LOTUS | LTS0034093 |
| wikiData | Q105312548 |