2-[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanal
| Internal ID | 12ca5a7a-e600-46f0-938c-3c8cbda7650e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h17,19-23,25,32H,7-16,18H2,1-6H3 |
| InChI Key | CBDKCJANRGOIIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanal](https://plantaedb.com/storage/docs/compounds/2023/11/b5a41140-863d-11ee-814f-35aaf65e6656.jpg "2D Structure of 2-[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.6258 | 62.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8770 | 87.70% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7030 | 70.30% |
| BSEP inhibitior | + | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | - | 0.6579 | 65.79% |
| P-glycoprotein substrate | - | 0.6450 | 64.50% |
| CYP3A4 substrate | + | 0.6537 | 65.37% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.6373 | 63.73% |
| CYP2C19 inhibition | - | 0.9065 | 90.65% |
| CYP2D6 inhibition | - | 0.9623 | 96.23% |
| CYP1A2 inhibition | - | 0.8784 | 87.84% |
| CYP2C8 inhibition | - | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | - | 0.9098 | 90.98% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6847 | 68.47% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | - | 0.6625 | 66.25% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4559 | 45.59% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7815 | 78.15% |
| skin sensitisation | - | 0.8027 | 80.27% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5867 | 58.67% |
| Acute Oral Toxicity (c) | III | 0.6002 | 60.02% |
| Estrogen receptor binding | + | 0.8389 | 83.89% |
| Androgen receptor binding | + | 0.7698 | 76.98% |
| Thyroid receptor binding | + | 0.5914 | 59.14% |
| Glucocorticoid receptor binding | + | 0.7897 | 78.97% |
| Aromatase binding | + | 0.6941 | 69.41% |
| PPAR gamma | + | 0.6531 | 65.31% |
| Honey bee toxicity | - | 0.7793 | 77.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.75% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.60% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.87% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.32% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.80% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.20% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.05% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.71% | 93.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.04% | 92.98% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 77915984 |
| LOTUS | LTS0228861 |
| wikiData | Q104952235 |