2,8,8a-Trimethyl-1,2a,3,4,6,7,8,8b-octahydrocyclobuta[a]naphthalen-2-ol
| Internal ID | 0dfdccdb-ac89-4915-beb0-aad26a562640 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 2,8,8a-trimethyl-1,2a,3,4,6,7,8,8b-octahydrocyclobuta[a]naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10-5-4-6-11-7-8-12-13(15(10,11)3)9-14(12,2)16/h6,10,12-13,16H,4-5,7-9H2,1-3H3 |
| InChI Key | NBNLCOSOZJITCW-UHFFFAOYSA-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 | 3.20 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,8,8a-Trimethyl-1,2a,3,4,6,7,8,8b-octahydrocyclobuta[a]naphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/288a-trimethyl-12a346788b-octahydrocyclobutaanaphthalen-2-ol.jpg "2D Structure of 2,8,8a-Trimethyl-1,2a,3,4,6,7,8,8b-octahydrocyclobuta[a]naphthalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9033 | 90.33% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4713 | 47.13% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9428 | 94.28% |
| OATP1B3 inhibitior | + | 0.9708 | 97.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7251 | 72.51% |
| P-glycoprotein inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein substrate | - | 0.8432 | 84.32% |
| CYP3A4 substrate | + | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7666 | 76.66% |
| CYP3A4 inhibition | - | 0.7654 | 76.54% |
| CYP2C9 inhibition | - | 0.7251 | 72.51% |
| CYP2C19 inhibition | - | 0.6086 | 60.86% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.7876 | 78.76% |
| CYP2C8 inhibition | - | 0.6478 | 64.78% |
| CYP inhibitory promiscuity | - | 0.8373 | 83.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4998 | 49.98% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.7660 | 76.60% |
| Skin irritation | + | 0.6457 | 64.57% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6389 | 63.89% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | + | 0.5228 | 52.28% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7044 | 70.44% |
| Acute Oral Toxicity (c) | III | 0.7928 | 79.28% |
| Estrogen receptor binding | - | 0.8073 | 80.73% |
| Androgen receptor binding | - | 0.5217 | 52.17% |
| Thyroid receptor binding | - | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | - | 0.5127 | 51.27% |
| Aromatase binding | - | 0.5764 | 57.64% |
| PPAR gamma | - | 0.8544 | 85.44% |
| Honey bee toxicity | - | 0.9186 | 91.86% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 94.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.33% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.05% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.20% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.88% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.79% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163067092 |
| LOTUS | LTS0092044 |
| wikiData | Q105176856 |