Frenolicin F
| Internal ID | a3ddb353-e145-4290-9176-997e0a73abf9 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 2-[(1R,2S,10R,11R,13S)-2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O7/c1-2-4-12-18-16(23)14-10(5-3-6-11(14)19)15(22)17(18,25-18)8-9(24-12)7-13(20)21/h3,5-6,9,12,15,19,22H,2,4,7-8H2,1H3,(H,20,21)/t9-,12-,15+,17-,18+/m1/s1 |
| InChI Key | VMJVMTNZBQFQTG-VOYRUMQBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O7 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL2409147 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | - | 0.5848 | 58.48% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.8716 | 87.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9377 | 93.77% |
| P-glycoprotein inhibitior | - | 0.8167 | 81.67% |
| P-glycoprotein substrate | - | 0.5295 | 52.95% |
| CYP3A4 substrate | + | 0.6163 | 61.63% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.7940 | 79.40% |
| CYP2C9 inhibition | - | 0.9015 | 90.15% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.8246 | 82.46% |
| CYP2C8 inhibition | + | 0.4509 | 45.09% |
| CYP inhibitory promiscuity | - | 0.9714 | 97.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | - | 0.7107 | 71.07% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7948 | 79.48% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5526 | 55.26% |
| Acute Oral Toxicity (c) | III | 0.4814 | 48.14% |
| Estrogen receptor binding | + | 0.7928 | 79.28% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.7966 | 79.66% |
| Aromatase binding | + | 0.5180 | 51.80% |
| PPAR gamma | + | 0.5856 | 58.56% |
| Honey bee toxicity | - | 0.9299 | 92.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8942 | 89.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.10% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.91% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.83% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.47% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.16% | 96.61% |
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 | 72191967 |
| LOTUS | LTS0243577 |
| wikiData | Q77511490 |