Phomactin F
| Internal ID | c7b6ab6a-512a-40f4-89b6-1150252d0f77 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3S,5S,8R,10S,13S,14R,17S)-17-hydroxy-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-12-6-7-13-15(21)16-19(4,24-16)9-8-14-18(3,23-14)11-10-17(12,2)20(13,5)22/h7,12,14,16,22H,6,8-11H2,1-5H3/t12-,14-,16-,17+,18+,19+,20-/m1/s1 |
| InChI Key | UTBSUBYHIWUOSH-ZPTZPZITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 62.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| RefChem:929113 |
| (3S,8S,10S,13S,14R,17R)-17-hydroxy-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo(11.3.1.03,5.08,10)heptadec-1(16)-en-2-one |
| CHEBI:220571 |
| (3S,5S,8R,10S,13S,14R,17S)-17-hydroxy-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.7137 | 71.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5615 | 56.15% |
| BSEP inhibitior | - | 0.6120 | 61.20% |
| P-glycoprotein inhibitior | - | 0.7925 | 79.25% |
| P-glycoprotein substrate | - | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.6091 | 60.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.8021 | 80.21% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.8130 | 81.30% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8691 | 86.91% |
| CYP inhibitory promiscuity | - | 0.9518 | 95.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9794 | 97.94% |
| Skin irritation | + | 0.5408 | 54.08% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4627 | 46.27% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5070 | 50.70% |
| skin sensitisation | - | 0.7334 | 73.34% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4777 | 47.77% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.7356 | 73.56% |
| Androgen receptor binding | + | 0.5896 | 58.96% |
| Thyroid receptor binding | + | 0.7797 | 77.97% |
| Glucocorticoid receptor binding | + | 0.7079 | 70.79% |
| Aromatase binding | + | 0.6430 | 64.30% |
| PPAR gamma | - | 0.6295 | 62.95% |
| Honey bee toxicity | - | 0.8991 | 89.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.48% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.01% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.00% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.88% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.84% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.90% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588851 |
| LOTUS | LTS0152418 |
| wikiData | Q105278678 |