(+)-Cyclosativene
| Internal ID | c7384e25-3096-4e7a-8127-93ae6de43363 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane |
| SMILES (Canonical) | CC(C)C1CCC2(C3C1C4C2(C4C3)C)C |
| SMILES (Isomeric) | CC(C)C1CCC2(C3C1C4C2(C4C3)C)C |
| InChI | InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3 |
| InChI Key | XBWACJDEQIZTPR-UHFFFAOYSA-N |
| Popularity | 73 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| cyclosativene |
| 22469-52-9 |
| 1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.0?,?.0?,?]decane |
| 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,5.alpha.,7a.beta.,8S*)]- |
| XBWACJDEQIZTPR-UHFFFAOYSA-N |
| FT-0701660 |
| (1S,2S,3aR,4R,5S,7aS,8R)-5-Isopropyl-1,7a-dimethyloctahydro-1H-1,2,4-(epimethanetriyl)indene |
| 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S,2S,3aR,4R,5S,7aS,8R)- |
| 1,2.alpha.,4-Methenoindan, 3a.beta.,4.beta.,5,6,7,7a-hexahydro-5.alpha.-isopropyl-1.beta.,7a.beta.-dimethyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.7765 | 77.65% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.7698 | 76.98% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9379 | 93.79% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.8411 | 84.11% |
| CYP3A4 substrate | + | 0.5523 | 55.23% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7022 | 70.22% |
| CYP3A4 inhibition | - | 0.8843 | 88.43% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.7907 | 79.07% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.8126 | 81.26% |
| CYP2C8 inhibition | - | 0.9153 | 91.53% |
| CYP inhibitory promiscuity | - | 0.7472 | 74.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5313 | 53.13% |
| Eye corrosion | - | 0.9266 | 92.66% |
| Eye irritation | + | 0.8124 | 81.24% |
| Skin irritation | - | 0.5945 | 59.45% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6559 | 65.59% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6571 | 65.71% |
| skin sensitisation | + | 0.7015 | 70.15% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4755 | 47.55% |
| Acute Oral Toxicity (c) | III | 0.4890 | 48.90% |
| Estrogen receptor binding | - | 0.5764 | 57.64% |
| Androgen receptor binding | + | 0.6825 | 68.25% |
| Thyroid receptor binding | - | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | - | 0.7877 | 78.77% |
| Aromatase binding | - | 0.7256 | 72.56% |
| PPAR gamma | - | 0.7567 | 75.67% |
| Honey bee toxicity | - | 0.6330 | 63.30% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.94% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.46% | 96.61% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.29% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.72% | 93.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.36% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.29% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.42% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.96% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.84% | 99.18% |
| CHEMBL268 | P43235 | Cathepsin K | 85.56% | 96.85% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.93% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.39% | 95.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.94% | 96.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.91% | 92.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.32% | 92.98% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.29% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.37% | 97.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.11% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.63% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.44% | 91.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.36% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.06% | 90.17% |
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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| PubChem | 519960 |
| NPASS | NPC2162 |
| LOTUS | LTS0040030 |
| wikiData | Q104253317 |