12-Oxocurvularin
| Internal ID | 10163a5d-3847-47d2-8451-aac145e03088 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5S)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,8,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O6/c1-9-2-3-11(17)4-5-13(19)16-10(7-15(21)22-9)6-12(18)8-14(16)20/h6,8-9,18,20H,2-5,7H2,1H3/t9-/m0/s1 |
| InChI Key | MFGVWPFVDDUSLL-VIFPVBQESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 12-oxocurvularin |
| MEGxm0_000245 |
| Q63409644 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9238 | 92.38% |
| Caco-2 | + | 0.7156 | 71.56% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6026 | 60.26% |
| P-glycoprotein inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein substrate | - | 0.8357 | 83.57% |
| CYP3A4 substrate | + | 0.5158 | 51.58% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | + | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.8299 | 82.99% |
| CYP2C19 inhibition | - | 0.7884 | 78.84% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | + | 0.6923 | 69.23% |
| CYP2C8 inhibition | - | 0.7440 | 74.40% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.7332 | 73.32% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.4856 | 48.56% |
| Skin irritation | - | 0.5698 | 56.98% |
| Skin corrosion | - | 0.8727 | 87.27% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4275 | 42.75% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7815 | 78.15% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7530 | 75.30% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.4663 | 46.63% |
| Estrogen receptor binding | + | 0.7978 | 79.78% |
| Androgen receptor binding | + | 0.6255 | 62.55% |
| Thyroid receptor binding | - | 0.7323 | 73.23% |
| Glucocorticoid receptor binding | + | 0.6673 | 66.73% |
| Aromatase binding | - | 0.5515 | 55.15% |
| PPAR gamma | + | 0.7369 | 73.69% |
| Honey bee toxicity | - | 0.9166 | 91.66% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 98.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.49% | 96.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.07% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.96% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.56% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.09% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.87% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.16% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.21% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.95% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.64% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
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 | 14314901 |
| LOTUS | LTS0212752 |
| wikiData | Q63409644 |