2,4b,7,7,10a,12a-Hexamethyl-1-[3-(4-methylphenyl)butyl]-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene
| Internal ID | cff7f122-3279-4ff8-8f30-5a8f2c1a3855 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | 2,4b,7,7,10a,12a-hexamethyl-1-[3-(4-methylphenyl)butyl]-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54/c1-24-10-14-27(15-11-24)25(2)12-16-28-26(3)13-17-30-33(28,6)22-19-31-34(7)21-9-20-32(4,5)29(34)18-23-35(30,31)8/h10-11,13-15,25,28-31H,9,12,16-23H2,1-8H3 |
| InChI Key | KEROXSNYPVPWJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54 |
| Molecular Weight | 474.80 g/mol |
| Exact Mass | 474.422551722 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 10.51 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,4b,7,7,10a,12a-Hexamethyl-1-[3-(4-methylphenyl)butyl]-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene](https://plantaedb.com/storage/docs/compounds/2023/11/cd1330e0-85e7-11ee-b562-9bc87eaa9319.jpg "2D Structure of 2,4b,7,7,10a,12a-Hexamethyl-1-[3-(4-methylphenyl)butyl]-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.4914 | 49.14% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.8392 | 83.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.7805 | 78.05% |
| P-glycoprotein substrate | - | 0.6647 | 66.47% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | + | 0.3473 | 34.73% |
| CYP3A4 inhibition | - | 0.7231 | 72.31% |
| CYP2C9 inhibition | - | 0.7715 | 77.15% |
| CYP2C19 inhibition | - | 0.5078 | 50.78% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.7467 | 74.67% |
| CYP2C8 inhibition | - | 0.7205 | 72.05% |
| CYP inhibitory promiscuity | + | 0.7393 | 73.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5251 | 52.51% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9209 | 92.09% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5385 | 53.85% |
| skin sensitisation | + | 0.8110 | 81.10% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.6809 | 68.09% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.6074 | 60.74% |
| Thyroid receptor binding | + | 0.7242 | 72.42% |
| Glucocorticoid receptor binding | + | 0.7867 | 78.67% |
| Aromatase binding | + | 0.7203 | 72.03% |
| PPAR gamma | + | 0.6977 | 69.77% |
| Honey bee toxicity | - | 0.8563 | 85.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.98% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.97% | 93.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.41% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.43% | 94.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.86% | 93.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.51% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.60% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.76% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.47% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 85.04% | 96.85% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.76% | 97.79% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.20% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.02% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.64% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.84% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162961947 |
| LOTUS | LTS0201616 |
| wikiData | Q105140159 |