Oblongolide J
| Internal ID | d2428bdf-1291-45b9-9e61-cb631b575d17 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one |
| SMILES (Canonical) | CC1CCC2C(C1)C(C=C3C2(C(=O)OC3)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@H](C1)[C@H](C=C3[C@@]2(C(=O)OC3)C)O |
| InChI | InChI=1S/C14H20O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-12,15H,3-5,7H2,1-2H3/t8-,10-,11-,12-,14-/m0/s1 |
| InChI Key | UJQRUUVYINUIKL-QMPJVZAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O3 |
| Molecular Weight | 236.31 g/mol |
| Exact Mass | 236.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo(g)(2)benzofuran-1-one |
| (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one |
| RefChem:167374 |
| CHEBI:205181 |
| (5R,5aS,7S,9aS,9bR)-5-hydroxy-7,9b-dimethyl-3,5,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8164 | 81.64% |
| Blood Brain Barrier | - | 0.5645 | 56.45% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8217 | 82.17% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6398 | 63.98% |
| BSEP inhibitior | - | 0.8856 | 88.56% |
| P-glycoprotein inhibitior | - | 0.9430 | 94.30% |
| P-glycoprotein substrate | - | 0.8085 | 80.85% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.7911 | 79.11% |
| CYP3A4 inhibition | - | 0.6127 | 61.27% |
| CYP2C9 inhibition | - | 0.7948 | 79.48% |
| CYP2C19 inhibition | - | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.8858 | 88.58% |
| CYP1A2 inhibition | - | 0.5241 | 52.41% |
| CYP2C8 inhibition | - | 0.8948 | 89.48% |
| CYP inhibitory promiscuity | - | 0.7605 | 76.05% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5140 | 51.40% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9470 | 94.70% |
| Skin irritation | - | 0.5583 | 55.83% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7140 | 71.40% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7617 | 76.17% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5412 | 54.12% |
| Acute Oral Toxicity (c) | III | 0.4997 | 49.97% |
| Estrogen receptor binding | - | 0.6699 | 66.99% |
| Androgen receptor binding | + | 0.5349 | 53.49% |
| Thyroid receptor binding | + | 0.5475 | 54.75% |
| Glucocorticoid receptor binding | - | 0.5811 | 58.11% |
| Aromatase binding | - | 0.5918 | 59.18% |
| PPAR gamma | - | 0.6882 | 68.82% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.52% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.99% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.55% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.09% | 94.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.54% | 92.51% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.78% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.81% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.48% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.42% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.76% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
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 | 11593874 |
| LOTUS | LTS0258811 |
| wikiData | Q77422616 |