Lamellarin alpha 20-hydrogen sulfate
| Internal ID | fb40b38b-2ebb-481e-874c-f858439447ea |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | [12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35) |
| InChI Key | JMOHRMCZYHDLSW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H23NO11S |
| Molecular Weight | 593.60 g/mol |
| Exact Mass | 593.09918172 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEBI:72792 |
| CHEMBL505948 |
| 14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6-oxo-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-3-yl hydrogen sulfate |
| Lamellarin .alpha. 20-sulfate |
| BDBM50478508 |
| Q27140151 |
| [12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl] hydrogen sulfate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7470 | 74.70% |
| Caco-2 | - | 0.7556 | 75.56% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3536 | 35.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | + | 0.8215 | 82.15% |
| P-glycoprotein substrate | + | 0.5274 | 52.74% |
| CYP3A4 substrate | + | 0.6139 | 61.39% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.8280 | 82.80% |
| CYP2C9 inhibition | - | 0.7892 | 78.92% |
| CYP2C19 inhibition | - | 0.7785 | 77.85% |
| CYP2D6 inhibition | - | 0.8838 | 88.38% |
| CYP1A2 inhibition | - | 0.6300 | 63.00% |
| CYP2C8 inhibition | + | 0.7975 | 79.75% |
| CYP inhibitory promiscuity | - | 0.6707 | 67.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5533 | 55.33% |
| Eye corrosion | - | 0.9619 | 96.19% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4310 | 43.10% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5691 | 56.91% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9053 | 90.53% |
| Acute Oral Toxicity (c) | III | 0.5704 | 57.04% |
| Estrogen receptor binding | + | 0.7675 | 76.75% |
| Androgen receptor binding | + | 0.8109 | 81.09% |
| Thyroid receptor binding | + | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | + | 0.7779 | 77.79% |
| Aromatase binding | - | 0.5344 | 53.44% |
| PPAR gamma | + | 0.6290 | 62.90% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9487 | 94.87% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.87% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.16% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.94% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.76% | 89.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 93.05% | 95.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.64% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.99% | 94.75% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.80% | 98.11% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 89.61% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.47% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.69% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.41% | 92.94% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 87.34% | 92.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.19% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.90% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.95% | 80.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.48% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.26% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.51% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 476994 |
| LOTUS | LTS0102551 |
| wikiData | Q27140151 |