5,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
| Internal ID | 667c8f26-57f0-4ebb-be94-c37bfcdad291 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one |
| SMILES (Canonical) | CC1C(CCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
| SMILES (Isomeric) | CC1C(CCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
| InChI | InChI=1S/C16H22O5/c1-10-13(18)7-5-3-2-4-6-11-8-12(17)9-14(19)15(11)16(20)21-10/h8-10,13,17-19H,2-7H2,1H3 |
| InChI Key | ZTMGIUWYKJLEDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O5 |
| Molecular Weight | 294.34 g/mol |
| Exact Mass | 294.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/51416-trihydroxy-4-methyl-3-oxabicyclo1040hexadeca-1121315-trien-2-one.jpg "2D Structure of 5,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9436 | 94.36% |
| Caco-2 | + | 0.6633 | 66.33% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6934 | 69.34% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.8997 | 89.97% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9571 | 95.71% |
| BSEP inhibitior | - | 0.9264 | 92.64% |
| P-glycoprotein inhibitior | - | 0.9144 | 91.44% |
| P-glycoprotein substrate | - | 0.8990 | 89.90% |
| CYP3A4 substrate | + | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.7351 | 73.51% |
| CYP2C9 inhibition | - | 0.9131 | 91.31% |
| CYP2C19 inhibition | - | 0.7740 | 77.40% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | + | 0.5253 | 52.53% |
| CYP2C8 inhibition | - | 0.7329 | 73.29% |
| CYP inhibitory promiscuity | - | 0.9582 | 95.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6803 | 68.03% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8655 | 86.55% |
| Skin irritation | - | 0.5133 | 51.33% |
| Skin corrosion | - | 0.8884 | 88.84% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4334 | 43.34% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.7336 | 73.36% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8697 | 86.97% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7230 | 72.30% |
| Acute Oral Toxicity (c) | III | 0.4850 | 48.50% |
| Estrogen receptor binding | + | 0.8874 | 88.74% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | - | 0.5718 | 57.18% |
| Glucocorticoid receptor binding | + | 0.6819 | 68.19% |
| Aromatase binding | - | 0.5848 | 58.48% |
| PPAR gamma | + | 0.6819 | 68.19% |
| Honey bee toxicity | - | 0.9425 | 94.25% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9310 | 93.10% |
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 | 97.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.76% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.85% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.28% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.02% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.98% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.38% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.37% | 95.62% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.78% | 82.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.06% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.87% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.58% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.34% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162985479 |
| LOTUS | LTS0265083 |
| wikiData | Q104202774 |