Hyrtial
| Internal ID | 30b6afd7-34c6-4852-9783-460b2a77c324 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(CC(=CC4)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(CC(=CC4)C=O)C)C)(C)C)C |
| InChI | InChI=1S/C26H40O3/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/h8,16,19-22H,7,9-15H2,1-6H3/t19-,20-,21+,22+,24-,25-,26+/m0/s1 |
| InChI Key | PTMXVTMFEPDKJQ-GAZMYWJLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H40O3 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 97889-56-0 |
| (4as,4br,6r,6ar,10as,10br,12as)-8-formyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate |
| CHEMBL521070 |
| DTXSID20913562 |
| CHEBI:132487 |
| 12beta-acetoxy-25-nor-16-scalaren-24-al |
| 8-Formyl-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydrochrysen-6-yl acetate |
| D-Homoandrost-16-ene-17-carboxaldehyde, 12-(acetyloxy)-4,4,8-trimethyl-, (5alpha,12beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6102 | 61.02% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8495 | 84.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8067 | 80.67% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9627 | 96.27% |
| P-glycoprotein inhibitior | + | 0.6709 | 67.09% |
| P-glycoprotein substrate | - | 0.8479 | 84.79% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| 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 | - | 0.5861 | 58.61% |
| 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 | - | 0.9228 | 92.28% |
| Skin irritation | + | 0.5073 | 50.73% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8958 | 89.58% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6403 | 64.03% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5769 | 57.69% |
| Acute Oral Toxicity (c) | III | 0.8380 | 83.80% |
| Estrogen receptor binding | + | 0.8861 | 88.61% |
| Androgen receptor binding | - | 0.5175 | 51.75% |
| Thyroid receptor binding | + | 0.6264 | 62.64% |
| Glucocorticoid receptor binding | + | 0.8289 | 82.89% |
| Aromatase binding | + | 0.6488 | 64.88% |
| PPAR gamma | + | 0.7712 | 77.12% |
| Honey bee toxicity | - | 0.8046 | 80.46% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.88% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.65% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 88.40% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.07% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.57% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.54% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.80% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.17% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 126946 |
| LOTUS | LTS0275114 |
| wikiData | Q82884197 |