Oblongolide B
| Internal ID | 5330d4cd-9073-4c1d-bfc8-5919b51498cc |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3aR,5aR,7R,9aS,9bR)-3a,7-dihydroxy-7,9b-dimethyl-3,5a,6,8,9,9a-hexahydrobenzo[g][2]benzofuran-1-one |
| SMILES (Canonical) | CC1(CCC2C(C1)C=CC3(C2(C(=O)OC3)C)O)O |
| SMILES (Isomeric) | C[C@]1(CC[C@H]2[C@H](C1)C=C[C@]3([C@@]2(C(=O)OC3)C)O)O |
| InChI | InChI=1S/C14H20O4/c1-12(16)5-4-10-9(7-12)3-6-14(17)8-18-11(15)13(10,14)2/h3,6,9-10,16-17H,4-5,7-8H2,1-2H3/t9-,10-,12+,13-,14-/m0/s1 |
| InChI Key | IBIXFRQYQNTJTG-ZMQVJYHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (3aR,5aR,7R,9aS,9bR)-3a,7-dihydroxy-7,9b-dimethyl-3,5a,6,8,9,9a-hexahydrobenzo(g)(2)benzofuran-1-one |
| (3aR,5aR,7R,9aS,9bR)-3a,7-dihydroxy-7,9b-dimethyl-3,5a,6,8,9,9a-hexahydrobenzo[g][2]benzofuran-1-one |
| RefChem:167365 |
| CHEBI:198543 |
| (3aR,5aR,7R,9aS,9bR)-3a,7-dihydroxy-7,9b-dimethyl-3,5a,6,8,9,9a-hexahydrobenzo[g][2]benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.7583 | 75.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6243 | 62.43% |
| BSEP inhibitior | - | 0.5817 | 58.17% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.8623 | 86.23% |
| CYP3A4 substrate | + | 0.6041 | 60.41% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.7437 | 74.37% |
| CYP2C9 inhibition | - | 0.9226 | 92.26% |
| CYP2C19 inhibition | - | 0.9144 | 91.44% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.8101 | 81.01% |
| CYP2C8 inhibition | - | 0.8313 | 83.13% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5287 | 52.87% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9650 | 96.50% |
| Skin irritation | + | 0.5484 | 54.84% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.7423 | 74.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7238 | 72.38% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6855 | 68.55% |
| skin sensitisation | - | 0.9125 | 91.25% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.3556 | 35.56% |
| Estrogen receptor binding | + | 0.7427 | 74.27% |
| Androgen receptor binding | - | 0.5074 | 50.74% |
| Thyroid receptor binding | + | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | - | 0.5363 | 53.63% |
| Aromatase binding | - | 0.5290 | 52.90% |
| PPAR gamma | - | 0.6196 | 61.96% |
| Honey bee toxicity | - | 0.9290 | 92.90% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.02% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.68% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.28% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.98% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.25% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.66% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.05% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.78% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.19% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.09% | 93.04% |
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 | 11630218 |
| LOTUS | LTS0107436 |
| wikiData | Q75062150 |