(3S,5R,6R,11R,14S)-6-(furan-3-yl)-1,9,14-trimethyl-4,7,16-trioxapentacyclo[9.5.0.02,14.03,5.05,10]hexadec-9-ene-8,15-dione
| Internal ID | cad44bc7-c35f-4a5e-9f57-33892047dae8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3S,5R,6R,11R,14S)-6-(furan-3-yl)-1,9,14-trimethyl-4,7,16-trioxapentacyclo[9.5.0.02,14.03,5.05,10]hexadec-9-ene-8,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O6/c1-9-12-11-4-6-18(2)13(19(11,3)26-17(18)22)15-20(12,25-15)14(24-16(9)21)10-5-7-23-8-10/h5,7-8,11,13-15H,4,6H2,1-3H3/t11-,13?,14-,15+,18+,19?,20+/m1/s1 |
| InChI Key | FYXJATHBHBXSBU-NHIWDTJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 78.30 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6R,11R,14S)-6-(furan-3-yl)-1,9,14-trimethyl-4,7,16-trioxapentacyclo[9.5.0.02,14.03,5.05,10]hexadec-9-ene-8,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38bad160-856b-11ee-83a8-d160911faa7b.jpg "2D Structure of (3S,5R,6R,11R,14S)-6-(furan-3-yl)-1,9,14-trimethyl-4,7,16-trioxapentacyclo[9.5.0.02,14.03,5.05,10]hexadec-9-ene-8,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6571 | 65.71% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7575 | 75.75% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7221 | 72.21% |
| P-glycoprotein inhibitior | - | 0.5618 | 56.18% |
| P-glycoprotein substrate | - | 0.6315 | 63.15% |
| CYP3A4 substrate | + | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 0.8083 | 80.83% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | + | 0.7016 | 70.16% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.8038 | 80.38% |
| CYP2D6 inhibition | - | 0.9072 | 90.72% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5235 | 52.35% |
| CYP inhibitory promiscuity | - | 0.6784 | 67.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4312 | 43.12% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.6097 | 60.97% |
| Skin corrosion | - | 0.8554 | 85.54% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8240 | 82.40% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7803 | 78.03% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6028 | 60.28% |
| Acute Oral Toxicity (c) | III | 0.3647 | 36.47% |
| Estrogen receptor binding | + | 0.9257 | 92.57% |
| Androgen receptor binding | + | 0.7178 | 71.78% |
| Thyroid receptor binding | + | 0.7020 | 70.20% |
| Glucocorticoid receptor binding | + | 0.7821 | 78.21% |
| Aromatase binding | + | 0.6732 | 67.32% |
| PPAR gamma | + | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.14% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.12% | 91.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.38% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.35% | 94.80% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.99% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.36% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.30% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.18% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.83% | 96.00% |
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 | 101677465 |
| LOTUS | LTS0218683 |
| wikiData | Q104393444 |