2-[(3R,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
| Internal ID | d2d3cf1c-6b4c-4c6e-8248-2d527e473602 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(3R,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol |
| SMILES (Canonical) | CC1CCC=C(C12CCC(C2)C(C)(C)O)C |
| SMILES (Isomeric) | C[C@H]1CCC=C(C12CC[C@H](C2)C(C)(C)O)C |
| InChI | InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15?/m0/s1 |
| InChI Key | ICWHTQRTTHCUHW-IKCIUXDWSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL3503133 |
| 23811-08-7 |
| 2-[(3R,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol |
| AKOS015896731 |
![2D Structure of 2-[(3R,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/07/2-3r6s-610-dimethylspiro45dec-9-en-3-ylpropan-2-ol.jpg "2D Structure of 2-[(3R,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8305 | 83.05% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5691 | 56.91% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.8552 | 85.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7900 | 79.00% |
| P-glycoprotein inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein substrate | - | 0.8642 | 86.42% |
| CYP3A4 substrate | - | 0.5052 | 50.52% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.7768 | 77.68% |
| CYP3A4 inhibition | - | 0.8657 | 86.57% |
| CYP2C9 inhibition | - | 0.6004 | 60.04% |
| CYP2C19 inhibition | - | 0.6654 | 66.54% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8074 | 80.74% |
| CYP2C8 inhibition | - | 0.6503 | 65.03% |
| CYP inhibitory promiscuity | - | 0.7258 | 72.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | - | 0.5652 | 56.52% |
| Skin irritation | + | 0.7425 | 74.25% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6217 | 62.17% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | + | 0.8396 | 83.96% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7334 | 73.34% |
| Acute Oral Toxicity (c) | IV | 0.4768 | 47.68% |
| Estrogen receptor binding | - | 0.8759 | 87.59% |
| Androgen receptor binding | - | 0.7859 | 78.59% |
| Thyroid receptor binding | - | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | - | 0.6041 | 60.41% |
| Aromatase binding | - | 0.7019 | 70.19% |
| PPAR gamma | - | 0.8128 | 81.28% |
| Honey bee toxicity | - | 0.9202 | 92.02% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 97.88% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.76% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.61% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.33% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.31% | 97.79% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.66% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 95.89% |
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