Lamellarin H
| Internal ID | 7b5448dc-8543-479e-9f3a-05c70bf81710 |
| 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 | 12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-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) | C1=CC(=C(C=C1C2=C3C4=CC(=C(C=C4C=CN3C5C2C6=CC(=C(C=C6OC5=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C3C4=CC(=C(C=C4C=CN3C5C2C6=CC(=C(C=C6OC5=O)O)O)O)O)O)O |
| InChI | InChI=1S/C25H17NO8/c27-14-2-1-11(6-15(14)28)21-22-13-8-18(31)19(32)9-20(13)34-25(33)24(22)26-4-3-10-5-16(29)17(30)7-12(10)23(21)26/h1-9,22,24,27-32H |
| InChI Key | KIRMMCLRVYLQSV-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C25H17NO8 |
| Molecular Weight | 459.40 g/mol |
| Exact Mass | 459.09541650 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| Lamellarine H |
| 115982-22-4 |
| 14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one |
| 14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-6H-chromeno(4',3':4,5)pyrrolo(2,1-a)isoquinolin-6-one |
| DTXSID00921887 |
| (3,4-dihydroxyphenyl)-tetrahydroxy-[?]one |
| 12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-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 |
| 14-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6a,14a-dihydro-6H-[1]benzopyrano[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | - | 0.7207 | 72.07% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5876 | 58.76% |
| OATP2B1 inhibitior | + | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | + | 0.7466 | 74.66% |
| P-glycoprotein inhibitior | - | 0.6088 | 60.88% |
| P-glycoprotein substrate | - | 0.7948 | 79.48% |
| CYP3A4 substrate | + | 0.5965 | 59.65% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.8958 | 89.58% |
| CYP2C9 inhibition | + | 0.5209 | 52.09% |
| CYP2C19 inhibition | + | 0.5413 | 54.13% |
| CYP2D6 inhibition | - | 0.6942 | 69.42% |
| CYP1A2 inhibition | + | 0.7717 | 77.17% |
| CYP2C8 inhibition | + | 0.6401 | 64.01% |
| CYP inhibitory promiscuity | + | 0.6695 | 66.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4687 | 46.87% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | + | 0.5661 | 56.61% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4822 | 48.22% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5631 | 56.31% |
| skin sensitisation | - | 0.7946 | 79.46% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4511 | 45.11% |
| Acute Oral Toxicity (c) | III | 0.4242 | 42.42% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.7972 | 79.72% |
| Thyroid receptor binding | + | 0.5321 | 53.21% |
| Glucocorticoid receptor binding | + | 0.8134 | 81.34% |
| Aromatase binding | - | 0.6029 | 60.29% |
| PPAR gamma | + | 0.7900 | 79.00% |
| Honey bee toxicity | - | 0.8443 | 84.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.51% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.72% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.45% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.33% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.88% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.17% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.34% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.30% | 91.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.53% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.18% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.54% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.30% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.99% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 460908 |
| LOTUS | LTS0116186 |
| wikiData | Q82895034 |