3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene
| Internal ID | c35d7dcf-921d-43c4-a00e-9ebf68113d05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | 3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene |
| SMILES (Canonical) | CC1=C2CCC2(C3CC(CC3C1)(C)C)C |
| SMILES (Isomeric) | CC1=C2CCC2(C3CC(CC3C1)(C)C)C |
| InChI | InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3 |
| InChI Key | FBSBGGJQVUYUDB-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 4.30 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene](https://plantaedb.com/storage/docs/compounds/2023/11/3667b-tetramethyl-244a577a-hexahydro-1h-cyclobutaeindene.jpg "2D Structure of 3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9311 | 93.11% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7145 | 71.45% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein inhibitior | - | 0.9298 | 92.98% |
| P-glycoprotein substrate | - | 0.9338 | 93.38% |
| CYP3A4 substrate | + | 0.5189 | 51.89% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.6836 | 68.36% |
| CYP2C19 inhibition | - | 0.6545 | 65.45% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.7751 | 77.51% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.7085 | 70.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Warning | 0.4572 | 45.72% |
| Eye corrosion | - | 0.9316 | 93.16% |
| Eye irritation | + | 0.8937 | 89.37% |
| Skin irritation | + | 0.5376 | 53.76% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3799 | 37.99% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5038 | 50.38% |
| skin sensitisation | + | 0.8208 | 82.08% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5099 | 50.99% |
| Acute Oral Toxicity (c) | III | 0.7069 | 70.69% |
| Estrogen receptor binding | - | 0.8670 | 86.70% |
| Androgen receptor binding | - | 0.5213 | 52.13% |
| Thyroid receptor binding | - | 0.6206 | 62.06% |
| Glucocorticoid receptor binding | - | 0.8286 | 82.86% |
| Aromatase binding | - | 0.7549 | 75.49% |
| PPAR gamma | - | 0.8216 | 82.16% |
| Honey bee toxicity | - | 0.8478 | 84.78% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.27% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 87.74% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.01% | 94.78% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.55% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.39% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.05% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.41% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73201001 |
| LOTUS | LTS0000652 |
| wikiData | Q104992847 |