Flavalin A
| Internal ID | 64cf86ef-eb81-4237-b54c-759d127b035e |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1S,5S,6S,7S,8S,9R,11S)-5,6,8-trimethyl-10,14-dioxatetracyclo[7.4.1.01,6.07,11]tetradec-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10-,11-,12+,13+,14-,15+/m0/s1 |
| InChI Key | GTARSQGFXOXFHP-DJIVWJMOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:68384 |
| CHEMBL1689100 |
| Q27136881 |
| (1S*,2R*,3aS*,5aS,9S*,9aS*,9bS*)-1,9,9a-trimethyl-1,2,4,5,8,9,9a,9b-octahydro-3aH-2,5a-epoxynaphtho[2,1-b]furan |
| rel-(1S,5S,6S,7S,8S,9R,11S)-5,6,8-Trimethyl-10,14-dioxatetracyclo[7.4.1.0(1,6).0(7,11)]tetradec-2-ene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8844 | 88.44% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.3791 | 37.91% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | - | 0.9058 | 90.58% |
| P-glycoprotein substrate | - | 0.7843 | 78.43% |
| CYP3A4 substrate | + | 0.5966 | 59.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7788 | 77.88% |
| CYP3A4 inhibition | - | 0.8933 | 89.33% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.6673 | 66.73% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.6025 | 60.25% |
| CYP2C8 inhibition | - | 0.7447 | 74.47% |
| CYP inhibitory promiscuity | - | 0.8442 | 84.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5512 | 55.12% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.6012 | 60.12% |
| Skin corrosion | - | 0.8970 | 89.70% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4684 | 46.84% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5606 | 56.06% |
| skin sensitisation | - | 0.5607 | 56.07% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4721 | 47.21% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | - | 0.5303 | 53.03% |
| Androgen receptor binding | - | 0.4844 | 48.44% |
| Thyroid receptor binding | + | 0.5201 | 52.01% |
| Glucocorticoid receptor binding | - | 0.5690 | 56.90% |
| Aromatase binding | - | 0.5857 | 58.57% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7780 | 77.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8994 | 89.94% |
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 | 92.86% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.54% | 86.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.84% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.75% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.17% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.79% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.28% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.18% | 92.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.77% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.65% | 86.33% |
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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| There are no matching plants. |
| PubChem | 51041098 |
| LOTUS | LTS0230063 |
| wikiData | Q27136881 |