[(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-acetyloxybutanoate
| Internal ID | ede1e889-1de4-4426-9301-c7b5d3f10521 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-acetyloxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H50O6/c1-9-30(5)14-10-15-31(6)25(30)13-16-32(7)26-12-11-23(21(3)35)24(19-34)33(26,8)28(18-27(31)32)39-29(37)17-20(2)38-22(4)36/h11,19-20,24-28H,9-10,12-18H2,1-8H3/t20-,24-,25-,26-,27+,28-,30-,31-,32-,33+/m0/s1 |
| InChI Key | FLDWVIJFICOBAR-QKAFDQAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H50O6 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-acetyloxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4a4c9700-8548-11ee-bdae-7343a65c047d.jpg "2D Structure of [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-acetyloxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.6807 | 68.07% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6905 | 69.05% |
| OATP2B1 inhibitior | - | 0.7295 | 72.95% |
| OATP1B1 inhibitior | + | 0.8285 | 82.85% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | + | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | + | 0.8274 | 82.74% |
| P-glycoprotein substrate | + | 0.5363 | 53.63% |
| CYP3A4 substrate | + | 0.6955 | 69.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9020 | 90.20% |
| CYP3A4 inhibition | - | 0.6352 | 63.52% |
| CYP2C9 inhibition | - | 0.8929 | 89.29% |
| CYP2C19 inhibition | - | 0.7690 | 76.90% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.8901 | 89.01% |
| CYP2C8 inhibition | + | 0.6085 | 60.85% |
| CYP inhibitory promiscuity | - | 0.7458 | 74.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5766 | 57.66% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | + | 0.5052 | 50.52% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7650 | 76.50% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8725 | 87.25% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7356 | 73.56% |
| Acute Oral Toxicity (c) | III | 0.7385 | 73.85% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.6464 | 64.64% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.8266 | 82.66% |
| Aromatase binding | + | 0.7374 | 73.74% |
| PPAR gamma | + | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.7658 | 76.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.74% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.48% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.19% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.43% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.77% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.23% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.05% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.85% | 91.19% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.83% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 82.49% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.83% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.62% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162895173 |
| LOTUS | LTS0057628 |
| wikiData | Q104996993 |