[(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,10a,11,12,12a-decahydrochrysen-6-yl] acetate
| Internal ID | 31d7196d-e8d0-4ebb-88e3-39e23510ce59 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,10a,11,12,12a-decahydrochrysen-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C=C(C=C4)C=O)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(C=C(C=C4)C=O)C)C)(C)C)C |
| InChI | InChI=1S/C26H38O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8-9,15-16,19-22H,7,10-14H2,1-6H3/t19-,20-,21+,22-,24-,25-,26+/m0/s1 |
| InChI Key | ISTWYNFFPIEGFP-ZNKBMSFDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38O3 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,10a,11,12,12a-decahydrochrysen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/12alpha-acetoxy-448-trimethyl-d-homo-5alpha-androsta-1517-diene-17-carbaldehyde.jpg "2D Structure of [(4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,10a,11,12,12a-decahydrochrysen-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6159 | 61.59% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8495 | 84.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8064 | 80.64% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9228 | 92.28% |
| P-glycoprotein inhibitior | + | 0.6885 | 68.85% |
| P-glycoprotein substrate | - | 0.8422 | 84.22% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.7270 | 72.70% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | - | 0.5117 | 51.17% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.9186 | 91.86% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8588 | 85.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5041 | 50.41% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9503 | 95.03% |
| Skin irritation | + | 0.5073 | 50.73% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9184 | 91.84% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6403 | 64.03% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4742 | 47.42% |
| Acute Oral Toxicity (c) | III | 0.8380 | 83.80% |
| Estrogen receptor binding | + | 0.8706 | 87.06% |
| Androgen receptor binding | + | 0.5351 | 53.51% |
| Thyroid receptor binding | + | 0.6920 | 69.20% |
| Glucocorticoid receptor binding | + | 0.7459 | 74.59% |
| Aromatase binding | + | 0.7206 | 72.06% |
| PPAR gamma | + | 0.6964 | 69.64% |
| Honey bee toxicity | - | 0.8211 | 82.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6355 | 63.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.94% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.07% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.77% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.05% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.17% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.80% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.63% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.13% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.69% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.63% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.82% | 94.97% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.79% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.61% | 98.95% |
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 | 15276314 |
| LOTUS | LTS0247806 |
| wikiData | Q105119815 |