Lamellarin epsilon
| Internal ID | 7a958154-c9a8-448d-8199-19b538c597e3 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-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/C30H25NO9/c1-35-19-7-6-14(10-22(19)37-3)24-25-17-12-21(36-2)18(32)13-20(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(38-4)29(39-5)28(15)33/h6-13,32-33H,1-5H3 |
| InChI Key | LFQNCICNJDDNST-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H25NO9 |
| Molecular Weight | 543.50 g/mol |
| Exact Mass | 543.15293138 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL3218978 |
| 12-(3,4-Dimethoxyphenyl)-7,18-dihydroxy-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 | - | 0.5970 | 59.70% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5911 | 59.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7191 | 71.91% |
| P-glycoprotein inhibitior | + | 0.8389 | 83.89% |
| P-glycoprotein substrate | - | 0.6001 | 60.01% |
| CYP3A4 substrate | + | 0.6157 | 61.57% |
| 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 | + | 0.8264 | 82.64% |
| 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 | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.8375 | 83.75% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6937 | 69.37% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.9115 | 91.15% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9502 | 95.02% |
| Acute Oral Toxicity (c) | III | 0.5162 | 51.62% |
| Estrogen receptor binding | + | 0.8595 | 85.95% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.6349 | 63.49% |
| Glucocorticoid receptor binding | + | 0.8423 | 84.23% |
| Aromatase binding | - | 0.5236 | 52.36% |
| PPAR gamma | + | 0.6650 | 66.50% |
| Honey bee toxicity | - | 0.8292 | 82.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.65% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.59% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.30% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.27% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.11% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.37% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.63% | 94.45% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 87.05% | 95.53% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.90% | 80.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.40% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.15% | 93.99% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.69% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.42% | 93.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.40% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.30% | 95.56% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.10% | 88.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.26% | 94.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.00% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11238077 |
| LOTUS | LTS0241737 |
| wikiData | Q105151130 |