(1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decan-1-ol
| Internal ID | 0e1f5117-a66f-4e9c-b244-4f7daf8cf77b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | (1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decan-1-ol |
| SMILES (Canonical) | CC1CCC2(C1C3C2(CCC3C(=C)CCC=C(C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@@H]1[C@H]3[C@@]2(CC[C@H]3C(=C)CCC=C(C)C)C)O |
| InChI | InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)16-10-11-19(5)18(16)17-15(4)9-12-20(17,19)21/h7,15-18,21H,3,6,8-12H2,1-2,4-5H3/t15-,16+,17+,18+,19+,20-/m1/s1 |
| InChI Key | QXUNIZJCCOTKBE-MPRNQXESSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s5r6s7s8r-28-dimethyl-5-6-methylhepta-15-dien-2-yltricyclo530026decan-1-ol.jpg "2D Structure of (1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.7075 | 70.75% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5925 | 59.25% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.8577 | 85.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5096 | 50.96% |
| P-glycoprotein inhibitior | - | 0.7800 | 78.00% |
| P-glycoprotein substrate | - | 0.7563 | 75.63% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7977 | 79.77% |
| CYP2C9 inhibition | - | 0.7252 | 72.52% |
| CYP2C19 inhibition | - | 0.7590 | 75.90% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.7171 | 71.71% |
| CYP2C8 inhibition | - | 0.7218 | 72.18% |
| CYP inhibitory promiscuity | - | 0.7873 | 78.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6186 | 61.86% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.8813 | 88.13% |
| Skin irritation | + | 0.6031 | 60.31% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5675 | 56.75% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6025 | 60.25% |
| skin sensitisation | + | 0.5551 | 55.51% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5872 | 58.72% |
| Acute Oral Toxicity (c) | III | 0.7367 | 73.67% |
| Estrogen receptor binding | + | 0.6895 | 68.95% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | + | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | + | 0.8336 | 83.36% |
| Aromatase binding | + | 0.5403 | 54.03% |
| PPAR gamma | + | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.7789 | 77.89% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 91.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.79% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.50% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.60% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.17% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.58% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.07% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.68% | 97.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.27% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.60% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.38% | 97.09% |
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 | 23427044 |
| LOTUS | LTS0157182 |
| wikiData | Q105229906 |