1,3-Dimethoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-ol
| Internal ID | 2d8cf5ef-e025-4f66-84a0-a32245a33be6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,3-dimethoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-ol |
| SMILES (Canonical) | CC1=CCC=C2C(CC(C(C1)O)C(C)CCC=C(C)C)C(OC2OC)OC |
| SMILES (Isomeric) | CC1=CCC=C2C(CC(C(C1)O)C(C)CCC=C(C)C)C(OC2OC)OC |
| InChI | InChI=1S/C23H38O4/c1-15(2)9-7-11-17(4)19-14-20-18(22(25-5)27-23(20)26-6)12-8-10-16(3)13-21(19)24/h9-10,12,17,19-24H,7-8,11,13-14H2,1-6H3 |
| InChI Key | CAZXVJBBZOEUTO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H38O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1,3-Dimethoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/65fb1d10-8548-11ee-a9f5-45a10381d38e.jpg "2D Structure of 1,3-Dimethoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-1,3,5,8,9,10,11,11a-octahydrocyclodeca[c]furan-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.8319 | 83.19% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6234 | 62.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8026 | 80.26% |
| P-glycoprotein inhibitior | + | 0.5830 | 58.30% |
| P-glycoprotein substrate | - | 0.5587 | 55.87% |
| CYP3A4 substrate | + | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7597 | 75.97% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7272 | 72.72% |
| CYP2C19 inhibition | - | 0.7203 | 72.03% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | + | 0.5053 | 50.53% |
| CYP2C8 inhibition | - | 0.7254 | 72.54% |
| CYP inhibitory promiscuity | - | 0.7985 | 79.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6369 | 63.69% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.6338 | 63.38% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.7378 | 73.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7873 | 78.73% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8036 | 80.36% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5693 | 56.93% |
| Acute Oral Toxicity (c) | II | 0.3462 | 34.62% |
| Estrogen receptor binding | + | 0.5732 | 57.32% |
| Androgen receptor binding | + | 0.5543 | 55.43% |
| Thyroid receptor binding | + | 0.5231 | 52.31% |
| Glucocorticoid receptor binding | + | 0.5621 | 56.21% |
| Aromatase binding | - | 0.6824 | 68.24% |
| PPAR gamma | - | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.7425 | 74.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9512 | 95.12% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.18% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.93% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.56% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.86% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.58% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.49% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.36% | 85.14% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.25% | 91.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.02% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163195719 |
| LOTUS | LTS0243264 |
| wikiData | Q104952137 |