2,4b,7,7,10a,12a-hexamethyl-1-[3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
| Internal ID | f380a065-a4f3-4ecc-8cad-93cc870e116c |
| 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]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10-11,13-14,25,27-30,36H,9,12,15-23H2,1-8H3 |
| InChI Key | UIYOFGICAOMDQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O |
| Molecular Weight | 492.80 g/mol |
| Exact Mass | 492.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 9.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,4b,7,7,10a,12a-hexamethyl-1-[3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/80b9ba30-7fd8-11ee-b8ad-ef9fc0db07d1.jpg "2D Structure of 2,4b,7,7,10a,12a-hexamethyl-1-[3-(4-methylphenyl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6218 | 62.18% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5793 | 57.93% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.6557 | 65.57% |
| P-glycoprotein substrate | - | 0.7244 | 72.44% |
| CYP3A4 substrate | + | 0.6009 | 60.09% |
| CYP2C9 substrate | + | 0.6532 | 65.32% |
| CYP2D6 substrate | + | 0.3555 | 35.55% |
| CYP3A4 inhibition | - | 0.7545 | 75.45% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.7742 | 77.42% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.6292 | 62.92% |
| CYP2C8 inhibition | - | 0.7570 | 75.70% |
| CYP inhibitory promiscuity | - | 0.8297 | 82.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.7077 | 70.77% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | + | 0.5280 | 52.80% |
| Skin corrosion | - | 0.8844 | 88.44% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8918 | 89.18% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5485 | 54.85% |
| skin sensitisation | + | 0.5824 | 58.24% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7793 | 77.93% |
| Acute Oral Toxicity (c) | III | 0.8475 | 84.75% |
| Estrogen receptor binding | + | 0.8127 | 81.27% |
| Androgen receptor binding | + | 0.5954 | 59.54% |
| Thyroid receptor binding | + | 0.7143 | 71.43% |
| Glucocorticoid receptor binding | + | 0.7128 | 71.28% |
| Aromatase binding | + | 0.7129 | 71.29% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 96.75% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.25% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.24% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.09% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.29% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.52% | 90.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.99% | 93.18% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.37% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.21% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.17% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.92% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.71% | 88.56% |
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 | 46866571 |
| LOTUS | LTS0046957 |
| wikiData | Q104198263 |