(1S,2S,3S,6R,7S,8S,9S,10R,12S)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.13,6.02,8.010,12]pentadecane-5,13-dione
| Internal ID | 1b35485a-37ad-4db1-9fff-76d355241707 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (1S,2S,3S,6R,7S,8S,9S,10R,12S)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.13,6.02,8.010,12]pentadecane-5,13-dione |
| SMILES (Canonical) | CC1(C2CC(C3(C1C4C5C(C3(C(=O)O4)O)O5)C)OC2=O)CC(=O)C6=COC=C6 |
| SMILES (Isomeric) | C[C@]1([C@H]2C[C@@H]([C@@]3([C@H]1[C@H]4[C@@H]5[C@@H]([C@@]3(C(=O)O4)O)O5)C)OC2=O)CC(=O)C6=COC=C6 |
| InChI | InChI=1S/C20H20O8/c1-18(6-10(21)8-3-4-25-7-8)9-5-11(26-16(9)22)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9,11-15,24H,5-6H2,1-2H3/t9-,11-,12+,13+,14-,15-,18+,19+,20-/m0/s1 |
| InChI Key | KHMPUQOQGWYVMN-DTTCCOOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O8 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,6R,7S,8S,9S,10R,12S)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.13,6.02,8.010,12]pentadecane-5,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/207f93d0-857d-11ee-8624-3706b5cb1341.jpg "2D Structure of (1S,2S,3S,6R,7S,8S,9S,10R,12S)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.13,6.02,8.010,12]pentadecane-5,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9219 | 92.19% |
| Caco-2 | - | 0.7037 | 70.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6715 | 67.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7525 | 75.25% |
| OATP1B3 inhibitior | + | 0.8518 | 85.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7205 | 72.05% |
| P-glycoprotein inhibitior | - | 0.6219 | 62.19% |
| P-glycoprotein substrate | + | 0.5134 | 51.34% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | + | 0.6072 | 60.72% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | + | 0.5220 | 52.20% |
| CYP2C9 inhibition | - | 0.8260 | 82.60% |
| CYP2C19 inhibition | - | 0.8413 | 84.13% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.8645 | 86.45% |
| CYP2C8 inhibition | - | 0.6982 | 69.82% |
| CYP inhibitory promiscuity | - | 0.9274 | 92.74% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5004 | 50.04% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.6304 | 63.04% |
| Skin corrosion | - | 0.8544 | 85.44% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6410 | 64.10% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6593 | 65.93% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6986 | 69.86% |
| Acute Oral Toxicity (c) | I | 0.3584 | 35.84% |
| Estrogen receptor binding | + | 0.8264 | 82.64% |
| Androgen receptor binding | + | 0.6851 | 68.51% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6506 | 65.06% |
| Aromatase binding | + | 0.6479 | 64.79% |
| PPAR gamma | + | 0.5960 | 59.60% |
| Honey bee toxicity | - | 0.9007 | 90.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 94.24% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.15% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.63% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.20% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.46% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.10% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.92% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.36% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.36% | 93.99% |
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 | 163104714 |
| LOTUS | LTS0235674 |
| wikiData | Q105141230 |