[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate
| Internal ID | c26dfc3e-1822-4f4f-88b5-815cf323427e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O3/c1-12(2)15-7-6-13(3)16(20-14(4)18)9-11-17(5,19)10-8-15/h8,10,12,15-16,19H,3,6-7,9,11H2,1-2,4-5H3/b10-8-/t15-,16+,17-/m1/s1 |
| InChI Key | MHWXPQSOABPGAA-UHJSDWAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s4s5z7s-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl-acetate.jpg "2D Structure of [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7113 | 71.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8332 | 83.32% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6124 | 61.24% |
| P-glycoprotein inhibitior | - | 0.8424 | 84.24% |
| P-glycoprotein substrate | - | 0.8428 | 84.28% |
| CYP3A4 substrate | + | 0.5969 | 59.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.7173 | 71.73% |
| CYP2C9 inhibition | - | 0.7768 | 77.68% |
| CYP2C19 inhibition | - | 0.8084 | 80.84% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.8172 | 81.72% |
| CYP2C8 inhibition | - | 0.7871 | 78.71% |
| CYP inhibitory promiscuity | - | 0.9615 | 96.15% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8571 | 85.71% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.8142 | 81.42% |
| Skin irritation | + | 0.6100 | 61.00% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7712 | 77.12% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5733 | 57.33% |
| skin sensitisation | + | 0.6602 | 66.02% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6189 | 61.89% |
| Acute Oral Toxicity (c) | III | 0.6503 | 65.03% |
| Estrogen receptor binding | - | 0.5538 | 55.38% |
| Androgen receptor binding | - | 0.7799 | 77.99% |
| Thyroid receptor binding | + | 0.6856 | 68.56% |
| Glucocorticoid receptor binding | + | 0.7051 | 70.51% |
| Aromatase binding | - | 0.8050 | 80.50% |
| PPAR gamma | - | 0.6220 | 62.20% |
| Honey bee toxicity | - | 0.8158 | 81.58% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.23% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.10% | 94.75% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.95% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.33% | 89.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.24% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163191184 |
| LOTUS | LTS0210506 |
| wikiData | Q105164332 |