6,6a-Dihydroxy-11,13-dimethyl-3-methylidene-6,6a,7,8,9,10,10a,11-octahydro-5,11-methanofuro(3,4-d)(3)benzoxonine-1,12(3H,5H)-dione
| Internal ID | 82e8f84c-df10-41bf-9939-1beb66a16704 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 7,8-dihydroxy-1,17-dimethyl-12-methylidene-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O6/c1-8-12-15(20)18(22)7-5-4-6-10(18)17(8,3)14(19)11-13(24-12)9(2)23-16(11)21/h8,10,12,15,20,22H,2,4-7H2,1,3H3 |
| InChI Key | VSUPSZGXABDKGD-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H22O6 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 6,6a-Dihydroxy-11,13-dimethyl-3-methylidene-6,6a,7,8,9,10,10a,11-octahydro-5,11-methanofuro(3,4-d)(3)benzoxonine-1,12(3H,5H)-dione |
| 6,6a-Dihydroxy-11,13-dimethyl-3-methylidene-6,6a,7,8,9,10,10a,11-octahydro-5,11-methanofuro[3,4-d][3]benzoxonine-1,12(3H,5H)-dione |
| RefChem:1073573 |
| DTXCID201364203 |
| 156980-57-3 |
| 5,11-Methanofuro(3,4-d)(3)benzoxonin-1,12(3H,5H)-dione, 6,6a,7,8,9,10,10a,11-octahydro-6,6a-dihydroxy-11,13-dimethyl-3-methylene-, (5R-(5R*,6S*,6aR*,10aR*,11S*,13R*))- |
| 7,8-Dihydroxy-1,17-dimethyl-12-methylidene-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione |
| SCHEMBL29884433 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | + | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8191 | 81.91% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7092 | 70.92% |
| BSEP inhibitior | - | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | - | 0.7615 | 76.15% |
| P-glycoprotein substrate | - | 0.8394 | 83.94% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.7548 | 75.48% |
| CYP2C9 inhibition | - | 0.8332 | 83.32% |
| CYP2C19 inhibition | - | 0.8561 | 85.61% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.7950 | 79.50% |
| CYP2C8 inhibition | - | 0.7660 | 76.60% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4331 | 43.31% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9527 | 95.27% |
| Skin irritation | + | 0.5482 | 54.82% |
| Skin corrosion | - | 0.8771 | 87.71% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5935 | 59.35% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | - | 0.8170 | 81.70% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5870 | 58.70% |
| Acute Oral Toxicity (c) | IV | 0.3959 | 39.59% |
| Estrogen receptor binding | + | 0.7241 | 72.41% |
| Androgen receptor binding | + | 0.5542 | 55.42% |
| Thyroid receptor binding | + | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | + | 0.6358 | 63.58% |
| Aromatase binding | + | 0.6175 | 61.75% |
| PPAR gamma | + | 0.6232 | 62.32% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 93.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.35% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.52% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.34% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.89% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.95% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.75% | 94.80% |
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 | 3074377 |
| LOTUS | LTS0275852 |
| wikiData | Q82911649 |