10-Chloro-1,5,9-trimethyl-2-methylidenespiro[5.5]undec-9-en-5-ol
| Internal ID | b149d8a9-ce39-41bd-a954-a122867119c2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 10-chloro-1,5,9-trimethyl-2-methylidenespiro[5.5]undec-9-en-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23ClO/c1-10-5-7-14(4,17)15(12(10)3)8-6-11(2)13(16)9-15/h12,17H,1,5-9H2,2-4H3 |
| InChI Key | VZYPDLYYTNYKGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23ClO |
| Molecular Weight | 254.79 g/mol |
| Exact Mass | 254.1437430 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10-Chloro-1,5,9-trimethyl-2-methylidenespiro[5.5]undec-9-en-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/10-chloro-159-trimethyl-2-methylidenespiro55undec-9-en-5-ol.jpg "2D Structure of 10-Chloro-1,5,9-trimethyl-2-methylidenespiro[5.5]undec-9-en-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7874 | 78.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4950 | 49.50% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.8692 | 86.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7077 | 70.77% |
| P-glycoprotein inhibitior | - | 0.9186 | 91.86% |
| P-glycoprotein substrate | - | 0.9075 | 90.75% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.7629 | 76.29% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.7509 | 75.09% |
| CYP2C9 inhibition | - | 0.6867 | 68.67% |
| CYP2C19 inhibition | - | 0.6878 | 68.78% |
| CYP2D6 inhibition | - | 0.9033 | 90.33% |
| CYP1A2 inhibition | - | 0.8582 | 85.82% |
| CYP2C8 inhibition | - | 0.7534 | 75.34% |
| CYP inhibitory promiscuity | - | 0.8468 | 84.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8451 | 84.51% |
| Carcinogenicity (trinary) | Non-required | 0.6247 | 62.47% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | + | 0.6959 | 69.59% |
| Skin irritation | + | 0.5371 | 53.71% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4937 | 49.37% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | + | 0.4867 | 48.67% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5512 | 55.12% |
| Acute Oral Toxicity (c) | III | 0.7538 | 75.38% |
| Estrogen receptor binding | - | 0.6862 | 68.62% |
| Androgen receptor binding | + | 0.6371 | 63.71% |
| Thyroid receptor binding | - | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | + | 0.6037 | 60.37% |
| Aromatase binding | - | 0.6068 | 60.68% |
| PPAR gamma | - | 0.5542 | 55.42% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.87% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 82.77% | 98.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.56% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.12% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.01% | 90.17% |
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| PubChem | 76548711 |
| LOTUS | LTS0172362 |
| wikiData | Q105300063 |