(1R,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
| Internal ID | a42c5a2c-39e5-4eba-9947-bb15201ad64a |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1R,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan |
| SMILES (Canonical) | CC1=CCC=C2C(C(CC1)C(C)CCC=C(C)C)C(OC2OC)OC |
| SMILES (Isomeric) | CC1=CCC=C2[C@@H]([C@H](CC1)[C@@H](C)CCC=C(C)C)[C@@H](OC2OC)OC |
| InChI | InChI=1S/C22H36O3/c1-15(2)9-7-11-17(4)18-14-13-16(3)10-8-12-19-20(18)22(24-6)25-21(19)23-5/h9-10,12,17-18,20-22H,7-8,11,13-14H2,1-6H3/t17-,18+,20+,21?,22+/m0/s1 |
| InChI Key | ZETHHMPKDUSZQQ-GUVUZOPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan](https://plantaedb.com/storage/docs/compounds/2023/11/70545340-8592-11ee-9fe9-61c41e86a3e1.jpg "2D Structure of (1R,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.9335 | 93.35% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3902 | 39.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6587 | 65.87% |
| P-glycoprotein inhibitior | + | 0.6419 | 64.19% |
| P-glycoprotein substrate | - | 0.6517 | 65.17% |
| CYP3A4 substrate | + | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7635 | 76.35% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.6866 | 68.66% |
| CYP2C19 inhibition | - | 0.6304 | 63.04% |
| CYP2D6 inhibition | - | 0.8786 | 87.86% |
| CYP1A2 inhibition | + | 0.5336 | 53.36% |
| CYP2C8 inhibition | - | 0.7941 | 79.41% |
| CYP inhibitory promiscuity | - | 0.6884 | 68.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6089 | 60.89% |
| Eye corrosion | - | 0.8849 | 88.49% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | - | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8923 | 89.23% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5052 | 50.52% |
| skin sensitisation | - | 0.6518 | 65.18% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7187 | 71.87% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | - | 0.5360 | 53.60% |
| Androgen receptor binding | + | 0.6210 | 62.10% |
| Thyroid receptor binding | - | 0.4884 | 48.84% |
| Glucocorticoid receptor binding | + | 0.5538 | 55.38% |
| Aromatase binding | - | 0.7613 | 76.13% |
| PPAR gamma | + | 0.5249 | 52.49% |
| Honey bee toxicity | - | 0.8666 | 86.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 96.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.46% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.03% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.69% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.92% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.48% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.30% | 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 | 163193957 |
| LOTUS | LTS0251510 |
| wikiData | Q105373684 |