(1S,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde
| Internal ID | 4bbda307-d263-4f38-a7d8-cb368424315a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1S,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-20H,6,8-13H2,1-5H3/t17-,18-,19-,20+,23-,24-,25+/m0/s1 |
| InChI Key | KWZUECIPBRPVAL-KZLDNJQNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H36O3 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.5260 | 52.60% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7975 | 79.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8235 | 82.35% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9091 | 90.91% |
| P-glycoprotein inhibitior | + | 0.5924 | 59.24% |
| P-glycoprotein substrate | - | 0.8198 | 81.98% |
| CYP3A4 substrate | + | 0.6296 | 62.96% |
| CYP2C9 substrate | - | 0.8329 | 83.29% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.8142 | 81.42% |
| CYP2C19 inhibition | - | 0.7366 | 73.66% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.9162 | 91.62% |
| CYP2C8 inhibition | - | 0.6283 | 62.83% |
| CYP inhibitory promiscuity | - | 0.8423 | 84.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | + | 0.5346 | 53.46% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7469 | 74.69% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5907 | 59.07% |
| skin sensitisation | + | 0.7597 | 75.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5825 | 58.25% |
| Acute Oral Toxicity (c) | III | 0.6503 | 65.03% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | + | 0.6003 | 60.03% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7579 | 75.79% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.6785 | 67.85% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.07% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.61% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.51% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.60% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.17% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.84% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.24% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.24% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
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 | 21574233 |
| LOTUS | LTS0249543 |
| wikiData | Q105147237 |