Lamellarin O
| Internal ID | 559a6db3-fbb3-4c67-a722-18da7fd99dbf |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles > Diphenylpyrroles |
| IUPAC Name | methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H23NO6/c1-33-22-13-7-18(8-14-22)24(31)16-28-15-23(17-3-9-20(29)10-4-17)25(26(28)27(32)34-2)19-5-11-21(30)12-6-19/h3-15,29-30H,16H2,1-2H3 |
| InChI Key | ZKZZSWDOUMIDBO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H23NO6 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| SCHEMBL5820726 |
| CHEMBL4213837 |
| methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8433 | 84.33% |
| Caco-2 | - | 0.7112 | 71.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8500 | 85.00% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9075 | 90.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9764 | 97.64% |
| P-glycoprotein inhibitior | + | 0.7064 | 70.64% |
| P-glycoprotein substrate | - | 0.6220 | 62.20% |
| CYP3A4 substrate | + | 0.6048 | 60.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.6182 | 61.82% |
| CYP2C19 inhibition | - | 0.5646 | 56.46% |
| CYP2D6 inhibition | - | 0.7958 | 79.58% |
| CYP1A2 inhibition | - | 0.6827 | 68.27% |
| CYP2C8 inhibition | + | 0.9062 | 90.62% |
| CYP inhibitory promiscuity | + | 0.7072 | 70.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4903 | 49.03% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8507 | 85.07% |
| Skin irritation | - | 0.8669 | 86.69% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3993 | 39.93% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9394 | 93.94% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8034 | 80.34% |
| Acute Oral Toxicity (c) | III | 0.6909 | 69.09% |
| Estrogen receptor binding | + | 0.8882 | 88.82% |
| Androgen receptor binding | + | 0.8802 | 88.02% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | + | 0.8607 | 86.07% |
| Aromatase binding | - | 0.5068 | 50.68% |
| PPAR gamma | + | 0.8517 | 85.17% |
| Honey bee toxicity | - | 0.9236 | 92.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8347 | 83.47% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.53% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.85% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.38% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.70% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.04% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.46% | 87.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.22% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.40% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.59% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.09% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.06% | 94.33% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 83.19% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.09% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
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 | 11048765 |
| LOTUS | LTS0146788 |
| wikiData | Q105378822 |