(+)-(10E,15R)-12-hydroxy-10,11-dehydrocurvularin
| Internal ID | 92707f00-9dbc-443e-b276-e8e3595f7abe |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5R,9E)-8,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione |
| 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/h4-6,8-9,11,17-18,20H,2-3,7H2,1H3/b5-4+/t9-,11?/m1/s1 |
| InChI Key | SSJLFFHCSPRREG-KUWCUDPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | - | 0.6238 | 62.38% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6837 | 68.37% |
| OATP2B1 inhibitior | - | 0.7213 | 72.13% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | - | 0.8890 | 88.90% |
| P-glycoprotein substrate | - | 0.8028 | 80.28% |
| CYP3A4 substrate | + | 0.6026 | 60.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | + | 0.6510 | 65.10% |
| CYP2C9 inhibition | - | 0.8910 | 89.10% |
| CYP2C19 inhibition | - | 0.8419 | 84.19% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | + | 0.6201 | 62.01% |
| CYP2C8 inhibition | - | 0.7332 | 73.32% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6678 | 66.78% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.7647 | 76.47% |
| Skin irritation | - | 0.5729 | 57.29% |
| Skin corrosion | - | 0.8697 | 86.97% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5594 | 55.94% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.8127 | 81.27% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5978 | 59.78% |
| Acute Oral Toxicity (c) | III | 0.3609 | 36.09% |
| Estrogen receptor binding | + | 0.7363 | 73.63% |
| Androgen receptor binding | + | 0.5494 | 54.94% |
| Thyroid receptor binding | - | 0.6555 | 65.55% |
| Glucocorticoid receptor binding | + | 0.7674 | 76.74% |
| Aromatase binding | + | 0.5599 | 55.99% |
| PPAR gamma | + | 0.6507 | 65.07% |
| Honey bee toxicity | - | 0.9005 | 90.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 | 98.41% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.88% | 96.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.87% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.26% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.58% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.70% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.91% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.43% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.25% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.85% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.03% | 86.92% |
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 | 25147165 |
| LOTUS | LTS0046502 |
| wikiData | Q75057878 |