Betulone Aldehyde
| Internal ID | 6200f9af-8a06-4ea6-b530-186ce0d2046e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h12-13,18,20-23,25H,1,8-11,14-17H2,2-7H3/t20-,21-,22-,23+,25+,27-,28+,29+,30+/m0/s1 |
| InChI Key | RHFMSWIBMNZMLY-CAUXFXQKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O2 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta(a)chrysene-3a-carbaldehyde |
| (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde |
| RefChem:119573 |
| CHEMBL470446 |
| RHFMSWIBMNZMLY-CAUXFXQKSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.5699 | 56.99% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6393 | 63.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | - | 0.2398 | 23.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9549 | 95.49% |
| P-glycoprotein inhibitior | - | 0.4852 | 48.52% |
| P-glycoprotein substrate | - | 0.6350 | 63.50% |
| CYP3A4 substrate | + | 0.6512 | 65.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.8819 | 88.19% |
| CYP2C9 inhibition | - | 0.7394 | 73.94% |
| CYP2C19 inhibition | + | 0.5220 | 52.20% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | + | 0.4861 | 48.61% |
| CYP inhibitory promiscuity | - | 0.6897 | 68.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5142 | 51.42% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | + | 0.5190 | 51.90% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8321 | 83.21% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6627 | 66.27% |
| skin sensitisation | + | 0.7834 | 78.34% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6075 | 60.75% |
| Acute Oral Toxicity (c) | III | 0.6870 | 68.70% |
| Estrogen receptor binding | + | 0.8228 | 82.28% |
| Androgen receptor binding | + | 0.7757 | 77.57% |
| Thyroid receptor binding | + | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | + | 0.8290 | 82.90% |
| Aromatase binding | + | 0.6921 | 69.21% |
| PPAR gamma | + | 0.6506 | 65.06% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.40% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.36% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.84% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.48% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.99% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.22% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.89% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.96% | 92.97% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.93% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.97% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44559212 |
| LOTUS | LTS0064472 |
| wikiData | Q105236319 |