8,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
| Internal ID | 22e97070-2a92-4f38-9318-8bd943213352 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O5/c1-10-4-2-6-12(17)7-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3 |
| InChI Key | NXDFAIFYSGMTLP-UHFFFAOYSA-N |
| Popularity | 2 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 | 3.30 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 8,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/81416-trihydroxy-4-methyl-3-oxabicyclo1040hexadeca-1121315-trien-2-one.jpg "2D Structure of 8,14,16-Trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.6637 | 66.37% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6668 | 66.68% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9321 | 93.21% |
| BSEP inhibitior | - | 0.8732 | 87.32% |
| P-glycoprotein inhibitior | - | 0.9063 | 90.63% |
| P-glycoprotein substrate | - | 0.8996 | 89.96% |
| CYP3A4 substrate | + | 0.5621 | 56.21% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | + | 0.6622 | 66.22% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.7774 | 77.74% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | + | 0.7088 | 70.88% |
| CYP2C8 inhibition | - | 0.8045 | 80.45% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.6776 | 67.76% |
| Skin irritation | - | 0.5466 | 54.66% |
| Skin corrosion | - | 0.8881 | 88.81% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4894 | 48.94% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7668 | 76.68% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8921 | 89.21% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5286 | 52.86% |
| Acute Oral Toxicity (c) | III | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.8640 | 86.40% |
| Androgen receptor binding | + | 0.7489 | 74.89% |
| Thyroid receptor binding | - | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | + | 0.7035 | 70.35% |
| Aromatase binding | - | 0.5733 | 57.33% |
| PPAR gamma | + | 0.8806 | 88.06% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.00% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.35% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.12% | 82.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.55% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.44% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.37% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.72% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.71% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.69% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.11% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.86% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.33% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.02% | 96.00% |
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 | 163006501 |
| LOTUS | LTS0011728 |
| wikiData | Q105165338 |