(2S,3R,8R)-1-methyl-5-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decan-3-ol
| Internal ID | 714f802d-9583-4e49-b0f1-3cebaebcbeee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2S,3R,8R)-1-methyl-5-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decan-3-ol |
| SMILES (Canonical) | CC(C)C1CCC2(C3C1C2C(=C)CC3O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CCC2([C@@H]3C1C2C(=C)C[C@H]3O)C |
| InChI | InChI=1S/C15H24O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12?,13?,14+,15?/m1/s1 |
| InChI Key | DATKFZMVDXINEI-OVQRFWJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,3R,8R)-1-methyl-5-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r8r-1-methyl-5-methylidene-8-propan-2-yltricyclo440027decan-3-ol.jpg "2D Structure of (2S,3R,8R)-1-methyl-5-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.5530 | 55.30% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6520 | 65.20% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.8808 | 88.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein inhibitior | - | 0.9107 | 91.07% |
| P-glycoprotein substrate | - | 0.7869 | 78.69% |
| CYP3A4 substrate | + | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7784 | 77.84% |
| CYP2C9 inhibition | - | 0.7230 | 72.30% |
| CYP2C19 inhibition | - | 0.5724 | 57.24% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.7694 | 76.94% |
| CYP2C8 inhibition | - | 0.9233 | 92.33% |
| CYP inhibitory promiscuity | - | 0.8273 | 82.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5834 | 58.34% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | + | 0.7310 | 73.10% |
| Skin irritation | + | 0.6468 | 64.68% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.8576 | 85.76% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7186 | 71.86% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | + | 0.6774 | 67.74% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7131 | 71.31% |
| Acute Oral Toxicity (c) | III | 0.8819 | 88.19% |
| Estrogen receptor binding | - | 0.6713 | 67.13% |
| Androgen receptor binding | + | 0.6476 | 64.76% |
| Thyroid receptor binding | + | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | - | 0.6095 | 60.95% |
| Aromatase binding | - | 0.8399 | 83.99% |
| PPAR gamma | - | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9632 | 96.32% |
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 | 94.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.31% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.35% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.10% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.11% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.32% | 96.47% |
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 | 101358347 |
| LOTUS | LTS0117929 |
| wikiData | Q104973950 |