8-beta-Hydroxy-oxocurvularin
| Internal ID | 70d01e9c-6757-4bbd-8607-e6a8d5090229 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5S,9S)-9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,8,11-trione |
| SMILES (Canonical) | CC1CCC(=O)C(CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)O |
| SMILES (Isomeric) | C[C@H]1CCC(=O)[C@H](CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)O |
| InChI | InChI=1S/C16H18O7/c1-8-2-3-11(18)12(19)7-14(21)16-9(5-15(22)23-8)4-10(17)6-13(16)20/h4,6,8,12,17,19-20H,2-3,5,7H2,1H3/t8-,12-/m0/s1 |
| InChI Key | PCSBVPMYIHSHPB-UFBFGSQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 11-beta-Hydroxy-12-oxocurvularin |
| CHEBI:201042 |
| DTXSID701359095 |
| Q63398572 |
| (5S,9S)-9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,8,11-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9110 | 91.10% |
| Caco-2 | - | 0.5591 | 55.91% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6807 | 68.07% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.8942 | 89.42% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9143 | 91.43% |
| BSEP inhibitior | - | 0.8201 | 82.01% |
| P-glycoprotein inhibitior | - | 0.8724 | 87.24% |
| P-glycoprotein substrate | - | 0.7955 | 79.55% |
| CYP3A4 substrate | + | 0.5553 | 55.53% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.6080 | 60.80% |
| CYP2C9 inhibition | - | 0.9146 | 91.46% |
| CYP2C19 inhibition | - | 0.8338 | 83.38% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | + | 0.5699 | 56.99% |
| CYP2C8 inhibition | - | 0.6532 | 65.32% |
| CYP inhibitory promiscuity | - | 0.9816 | 98.16% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6987 | 69.87% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.5120 | 51.20% |
| Skin irritation | - | 0.5356 | 53.56% |
| Skin corrosion | - | 0.8735 | 87.35% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5497 | 54.97% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7533 | 75.33% |
| skin sensitisation | - | 0.7989 | 79.89% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8808 | 88.08% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.4480 | 44.80% |
| Estrogen receptor binding | + | 0.7826 | 78.26% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | - | 0.6558 | 65.58% |
| Glucocorticoid receptor binding | + | 0.7986 | 79.86% |
| Aromatase binding | - | 0.5836 | 58.36% |
| PPAR gamma | + | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 | 98.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.00% | 96.12% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.46% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.67% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.74% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.51% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.80% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.69% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.01% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.96% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.93% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.15% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.09% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.68% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.35% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.32% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.23% | 91.49% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.19% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14582210 |
| LOTUS | LTS0110534 |
| wikiData | Q63398572 |