(4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde
| Internal ID | 09445268-d694-44f1-adcf-16255cee792b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (4aS,4bR,6aS,10aS,10bR,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O2/c1-21(2)10-6-11-22(3)17(21)9-12-23(4)18-8-7-16(15-25)14-24(18,5)20(26)13-19(22)23/h14-15,17-20,26H,6-13H2,1-5H3/t17-,18-,19+,20+,22-,23-,24+/m0/s1 |
| InChI Key | KSEAOAMBWFKBNK-CZRCWOFFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O2 |
| Molecular Weight | 358.60 g/mol |
| Exact Mass | 358.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6293 | 62.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6912 | 69.12% |
| OATP2B1 inhibitior | - | 0.8657 | 86.57% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9744 | 97.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9016 | 90.16% |
| P-glycoprotein inhibitior | - | 0.6976 | 69.76% |
| P-glycoprotein substrate | - | 0.8232 | 82.32% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 0.6343 | 63.43% |
| CYP2D6 substrate | - | 0.8054 | 80.54% |
| CYP3A4 inhibition | - | 0.8079 | 80.79% |
| CYP2C9 inhibition | - | 0.8811 | 88.11% |
| CYP2C19 inhibition | - | 0.7015 | 70.15% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.8455 | 84.55% |
| CYP2C8 inhibition | - | 0.6687 | 66.87% |
| CYP inhibitory promiscuity | - | 0.8616 | 86.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | + | 0.7021 | 70.21% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6743 | 67.43% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6605 | 66.05% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7543 | 75.43% |
| Acute Oral Toxicity (c) | III | 0.8741 | 87.41% |
| Estrogen receptor binding | + | 0.8562 | 85.62% |
| Androgen receptor binding | + | 0.5474 | 54.74% |
| Thyroid receptor binding | + | 0.7387 | 73.87% |
| Glucocorticoid receptor binding | + | 0.7986 | 79.86% |
| Aromatase binding | + | 0.6950 | 69.50% |
| PPAR gamma | + | 0.5522 | 55.22% |
| Honey bee toxicity | - | 0.8905 | 89.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.46% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.98% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.13% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.20% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.88% | 97.50% |
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 | 10522424 |
| LOTUS | LTS0221443 |
| wikiData | Q105145366 |