5,9-Dimethyl-2-propan-2-ylidenebicyclo[7.1.0]deca-5,7-dien-3-one
| Internal ID | 75ce66c7-10de-4c26-9b37-ffb252b96aed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | 5,9-dimethyl-2-propan-2-ylidenebicyclo[7.1.0]deca-5,7-dien-3-one |
| SMILES (Canonical) | CC1=CC=CC2(CC2C(=C(C)C)C(=O)C1)C |
| SMILES (Isomeric) | CC1=CC=CC2(CC2C(=C(C)C)C(=O)C1)C |
| InChI | InChI=1S/C15H20O/c1-10(2)14-12-9-15(12,4)7-5-6-11(3)8-13(14)16/h5-7,12H,8-9H2,1-4H3 |
| InChI Key | LKVXZMOEBUURAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,9-Dimethyl-2-propan-2-ylidenebicyclo[7.1.0]deca-5,7-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/59-dimethyl-2-propan-2-ylidenebicyclo710deca-57-dien-3-one.jpg "2D Structure of 5,9-Dimethyl-2-propan-2-ylidenebicyclo[7.1.0]deca-5,7-dien-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8751 | 87.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4626 | 46.26% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5166 | 51.66% |
| P-glycoprotein inhibitior | - | 0.9541 | 95.41% |
| P-glycoprotein substrate | - | 0.9213 | 92.13% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8718 | 87.18% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.6642 | 66.42% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.7047 | 70.47% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.8660 | 86.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7817 | 78.17% |
| Carcinogenicity (trinary) | Non-required | 0.4774 | 47.74% |
| Eye corrosion | - | 0.9357 | 93.57% |
| Eye irritation | + | 0.5573 | 55.73% |
| Skin irritation | + | 0.6891 | 68.91% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4031 | 40.31% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | + | 0.9006 | 90.06% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5057 | 50.57% |
| Acute Oral Toxicity (c) | III | 0.5439 | 54.39% |
| Estrogen receptor binding | - | 0.8686 | 86.86% |
| Androgen receptor binding | - | 0.8349 | 83.49% |
| Thyroid receptor binding | - | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | - | 0.5955 | 59.55% |
| Aromatase binding | - | 0.6029 | 60.29% |
| PPAR gamma | - | 0.5160 | 51.60% |
| Honey bee toxicity | - | 0.8473 | 84.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9478 | 94.78% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.45% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.63% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.98% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 100.00% |
| PubChem | 162958210 |
| LOTUS | LTS0054291 |
| wikiData | Q105153310 |