6-(4,4,6b,11b-Tetramethyl-10-methylidene-3-oxo-1,2,4a,5,7,8,9,10a-octahydrobenzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid
| Internal ID | 49e6c834-5a71-4557-a644-11ae5c87d715 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,7,8,9,10a-octahydrobenzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10-11,17-18,21,23,25H,3,8-9,12-16H2,1-2,4-7H3,(H,32,33) |
| InChI Key | YIZFTMPJTQVPGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O3 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(4,4,6b,11b-Tetramethyl-10-methylidene-3-oxo-1,2,4a,5,7,8,9,10a-octahydrobenzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/69ba9070-83f4-11ee-bddd-17c25acf8a1c.jpg "2D Structure of 6-(4,4,6b,11b-Tetramethyl-10-methylidene-3-oxo-1,2,4a,5,7,8,9,10a-octahydrobenzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5423 | 54.23% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8189 | 81.89% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8245 | 82.45% |
| OATP1B3 inhibitior | - | 0.3977 | 39.77% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | + | 0.7340 | 73.40% |
| P-glycoprotein substrate | - | 0.6212 | 62.12% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.7888 | 78.88% |
| CYP2C9 inhibition | - | 0.8871 | 88.71% |
| CYP2C19 inhibition | - | 0.8514 | 85.14% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.8568 | 85.68% |
| CYP2C8 inhibition | - | 0.6067 | 60.67% |
| CYP inhibitory promiscuity | - | 0.8427 | 84.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | + | 0.6653 | 66.53% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6507 | 65.07% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5366 | 53.66% |
| skin sensitisation | - | 0.5810 | 58.10% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8273 | 82.73% |
| Estrogen receptor binding | + | 0.6992 | 69.92% |
| Androgen receptor binding | + | 0.6564 | 65.64% |
| Thyroid receptor binding | + | 0.7291 | 72.91% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | + | 0.7018 | 70.18% |
| PPAR gamma | + | 0.7041 | 70.41% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.07% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.15% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.55% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.32% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.48% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.21% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.11% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.69% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.53% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.35% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.82% | 90.08% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.73% | 96.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 85422004 |
| LOTUS | LTS0094537 |
| wikiData | Q104201753 |