3-Hydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6a,14a-dihydro-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one
| Internal ID | d40b0194-6956-436f-b054-adf995a65c7f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| 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-5,7,9,12,14,16,18,20-octaen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H25NO8/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/h5-13,26,28,31-32H,1-4H3 |
| InChI Key | PYYHFDZTWYLLTG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H25NO8 |
| Molecular Weight | 515.50 g/mol |
| Exact Mass | 515.15801676 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 3-Hydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6a,14a-dihydro-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one |
![2D Structure of 3-Hydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6a,14a-dihydro-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/lamellarin-alpha.jpg "2D Structure of 3-Hydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6a,14a-dihydro-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.5096 | 50.96% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5957 | 59.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8723 | 87.23% |
| P-glycoprotein inhibitior | + | 0.8781 | 87.81% |
| P-glycoprotein substrate | - | 0.6302 | 63.02% |
| CYP3A4 substrate | + | 0.6656 | 66.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.7152 | 71.52% |
| CYP2C9 inhibition | + | 0.5364 | 53.64% |
| CYP2C19 inhibition | + | 0.7017 | 70.17% |
| CYP2D6 inhibition | - | 0.6993 | 69.93% |
| CYP1A2 inhibition | + | 0.6148 | 61.48% |
| CYP2C8 inhibition | + | 0.7476 | 74.76% |
| CYP inhibitory promiscuity | + | 0.8926 | 89.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5769 | 57.69% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8744 | 87.44% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7048 | 70.48% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5705 | 57.05% |
| skin sensitisation | - | 0.8538 | 85.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | III | 0.5195 | 51.95% |
| Estrogen receptor binding | + | 0.8657 | 86.57% |
| Androgen receptor binding | + | 0.7261 | 72.61% |
| Thyroid receptor binding | + | 0.6085 | 60.85% |
| Glucocorticoid receptor binding | + | 0.7861 | 78.61% |
| Aromatase binding | - | 0.6246 | 62.46% |
| PPAR gamma | + | 0.6802 | 68.02% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9446 | 94.46% |
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 | 99.03% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.95% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.18% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.61% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.50% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.77% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.84% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.82% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.74% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.98% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.95% | 95.53% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.03% | 80.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.18% | 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 | 461035 |
| LOTUS | LTS0214438 |
| wikiData | Q105216878 |