[(1R,3R,3aE,6E,9S,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-9-yl] acetate
| Internal ID | f1ca719d-c570-4e1b-b087-b19c19971b1b |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | [(1R,3R,3aE,6E,9S,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-9-yl] acetate |
| SMILES (Canonical) | CC1=CCC=C2C(C(C(C1)OC(=O)C)C(C)CCC=C(C)C)C(OC2OC)OC |
| SMILES (Isomeric) | C/C/1=C\C/C=C/2\[C@@H]([C@H]([C@H](C1)OC(=O)C)[C@@H](C)CCC=C(C)C)[C@@H](O[C@H]2OC)OC |
| InChI | InChI=1S/C24H38O5/c1-15(2)10-8-12-17(4)21-20(28-18(5)25)14-16(3)11-9-13-19-22(21)24(27-7)29-23(19)26-6/h10-11,13,17,20-24H,8-9,12,14H2,1-7H3/b16-11+,19-13+/t17-,20-,21-,22-,23+,24+/m0/s1 |
| InChI Key | VWHQXHJRUSIYEY-VZJBLZGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,3aE,6E,9S,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-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ccd0a420-8781-11ee-8898-77ebac7c276e.jpg "2D Structure of [(1R,3R,3aE,6E,9S,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-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8826 | 88.26% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6228 | 62.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8944 | 89.44% |
| P-glycoprotein inhibitior | + | 0.8070 | 80.70% |
| P-glycoprotein substrate | - | 0.5724 | 57.24% |
| CYP3A4 substrate | + | 0.6130 | 61.30% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.6231 | 62.31% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.7091 | 70.91% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | + | 0.5151 | 51.51% |
| CYP2C8 inhibition | - | 0.7767 | 77.67% |
| CYP inhibitory promiscuity | - | 0.7807 | 78.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9631 | 96.31% |
| Eye irritation | - | 0.8870 | 88.70% |
| Skin irritation | - | 0.6474 | 64.74% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.6878 | 68.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7378 | 73.78% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.7807 | 78.07% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8056 | 80.56% |
| Acute Oral Toxicity (c) | III | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.5589 | 55.89% |
| Androgen receptor binding | + | 0.5893 | 58.93% |
| Thyroid receptor binding | - | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | + | 0.7542 | 75.42% |
| Aromatase binding | - | 0.6824 | 68.24% |
| PPAR gamma | - | 0.5092 | 50.92% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6793 | 67.93% |
| Fish aquatic toxicity | + | 0.9793 | 97.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.43% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.70% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.55% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.37% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.60% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.10% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163071397 |
| LOTUS | LTS0230988 |
| wikiData | Q105298095 |