(1R,2R,7R,8R,9S,12S,17R)-7,8-dihydroxy-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione
| Internal ID | e1bfe379-2cb5-40a9-89f6-350ea83e97d9 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (1R,2R,7R,8R,9S,12S,17R)-7,8-dihydroxy-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione |
| SMILES (Canonical) | CC1C2C(C3(CCCCC3C1(C(=O)C4=C(O2)C(OC4=O)C)C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H]([C@]3(CCCC[C@@H]3[C@@]1(C(=O)C4=C(O2)[C@@H](OC4=O)C)C)O)O |
| InChI | InChI=1S/C18H24O6/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,4-7H2,1-3H3/t8-,9-,10+,12-,15+,17+,18+/m0/s1 |
| InChI Key | UMVGVJGZMKQXJC-RIPGMQAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O6 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2R,7R,8R,9S,12S,17R)-7,8-dihydroxy-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/78263e10-84b9-11ee-aa6f-e11d51c0da65.jpg "2D Structure of (1R,2R,7R,8R,9S,12S,17R)-7,8-dihydroxy-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.5171 | 51.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8017 | 80.17% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6842 | 68.42% |
| BSEP inhibitior | - | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | - | 0.7815 | 78.15% |
| P-glycoprotein substrate | - | 0.8517 | 85.17% |
| CYP3A4 substrate | + | 0.6149 | 61.49% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.7837 | 78.37% |
| CYP2C9 inhibition | - | 0.8092 | 80.92% |
| CYP2C19 inhibition | - | 0.8361 | 83.61% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.7755 | 77.55% |
| CYP2C8 inhibition | - | 0.8348 | 83.48% |
| CYP inhibitory promiscuity | - | 0.9751 | 97.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4872 | 48.72% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9789 | 97.89% |
| Skin irritation | + | 0.6064 | 60.64% |
| Skin corrosion | - | 0.8901 | 89.01% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7085 | 70.85% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5160 | 51.60% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5346 | 53.46% |
| Acute Oral Toxicity (c) | IV | 0.3447 | 34.47% |
| Estrogen receptor binding | + | 0.6685 | 66.85% |
| Androgen receptor binding | + | 0.5752 | 57.52% |
| Thyroid receptor binding | + | 0.6160 | 61.60% |
| Glucocorticoid receptor binding | + | 0.6767 | 67.67% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5069 | 50.69% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 92.60% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.25% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.13% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.85% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.05% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.19% | 82.69% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.97% | 99.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.31% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.23% | 96.77% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.01% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163051651 |
| LOTUS | LTS0048814 |
| wikiData | Q105275760 |