Lamellarin alpha
| Internal ID | 3e513453-95b9-48e7-8030-fe3a3ef1fcaa |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 7-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-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-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H23NO8/c1-34-20-6-5-15(9-18(20)31)25-26-17-12-22(35-2)19(32)13-21(17)38-29(33)28(26)30-8-7-14-10-23(36-3)24(37-4)11-16(14)27(25)30/h5-13,31-32H,1-4H3 |
| InChI Key | POVQJSNRXMLVQR-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H23NO8 |
| Molecular Weight | 513.50 g/mol |
| Exact Mass | 513.14236669 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL1928864 |
| 7-Hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-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-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8905 | 89.05% |
| Caco-2 | - | 0.5797 | 57.97% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5911 | 59.11% |
| OATP2B1 inhibitior | - | 0.7239 | 72.39% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8181 | 81.81% |
| P-glycoprotein inhibitior | + | 0.8476 | 84.76% |
| P-glycoprotein substrate | - | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.5776 | 57.76% |
| CYP2C9 substrate | - | 0.8283 | 82.83% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | - | 0.7712 | 77.12% |
| CYP2C19 inhibition | + | 0.6107 | 61.07% |
| CYP2D6 inhibition | - | 0.7646 | 76.46% |
| CYP1A2 inhibition | + | 0.6737 | 67.37% |
| CYP2C8 inhibition | + | 0.8276 | 82.76% |
| CYP inhibitory promiscuity | + | 0.7027 | 70.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3898 | 38.98% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.8375 | 83.75% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7253 | 72.53% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5192 | 51.92% |
| skin sensitisation | - | 0.9115 | 91.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8708 | 87.08% |
| Acute Oral Toxicity (c) | III | 0.5162 | 51.62% |
| Estrogen receptor binding | + | 0.8840 | 88.40% |
| Androgen receptor binding | + | 0.7910 | 79.10% |
| Thyroid receptor binding | + | 0.6060 | 60.60% |
| Glucocorticoid receptor binding | + | 0.8516 | 85.16% |
| Aromatase binding | - | 0.5098 | 50.98% |
| PPAR gamma | + | 0.7427 | 74.27% |
| Honey bee toxicity | - | 0.8353 | 83.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.7483 | 74.83% |
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 | 97.63% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.53% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.96% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.31% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.75% | 98.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.66% | 99.15% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 88.85% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.42% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.79% | 93.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.64% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.59% | 93.99% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.25% | 93.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.42% | 86.92% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.58% | 80.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.28% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.66% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.78% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.64% | 95.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.99% | 92.94% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.79% | 92.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.52% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.32% | 96.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.00% | 92.62% |
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 | 11477790 |
| LOTUS | LTS0218937 |
| wikiData | Q105212703 |