(2-Acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl) 3-hydroxybutanoate
| Internal ID | d88ca74b-2848-4e22-a1b8-f12894009791 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (2-acetyl-12-acetyloxy-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl) 3-hydroxybutanoate |
| SMILES (Canonical) | CCC1(CCCC2(C1CCC3(C2CC(C4(C3CC(C(C4C=O)C(=O)C)OC(=O)CC(C)O)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CCC1(CCCC2(C1CCC3(C2CC(C4(C3CC(C(C4C=O)C(=O)C)OC(=O)CC(C)O)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C33H52O7/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(39-21(4)37)33(8)22(18-34)29(20(3)36)23(16-26(32)33)40-28(38)15-19(2)35/h18-19,22-27,29,35H,9-17H2,1-8H3 |
| InChI Key | CBXFEHUOIQRHBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O7 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.7282 | 72.82% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6889 | 68.89% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein inhibitior | + | 0.7776 | 77.76% |
| P-glycoprotein substrate | - | 0.5101 | 51.01% |
| CYP3A4 substrate | + | 0.6953 | 69.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | - | 0.7034 | 70.34% |
| CYP2C9 inhibition | - | 0.9077 | 90.77% |
| CYP2C19 inhibition | - | 0.9351 | 93.51% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.9238 | 92.38% |
| CYP2C8 inhibition | + | 0.5491 | 54.91% |
| CYP inhibitory promiscuity | - | 0.9745 | 97.45% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6969 | 69.69% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | + | 0.5249 | 52.49% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6455 | 64.55% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6432 | 64.32% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7884 | 78.84% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5735 | 57.35% |
| Acute Oral Toxicity (c) | III | 0.6707 | 67.07% |
| Estrogen receptor binding | + | 0.8331 | 83.31% |
| Androgen receptor binding | + | 0.6266 | 62.66% |
| Thyroid receptor binding | + | 0.5166 | 51.66% |
| Glucocorticoid receptor binding | + | 0.8271 | 82.71% |
| Aromatase binding | + | 0.7595 | 75.95% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.7134 | 71.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 | 98.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.72% | 98.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.97% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.99% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.14% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.08% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.34% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.23% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.20% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.07% | 82.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.30% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.12% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.09% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.38% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.63% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.21% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.14% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.48% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.16% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.81% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.61% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.87% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.43% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.85% | 95.36% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.79% | 99.18% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.61% | 92.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.53% | 94.33% |
| CHEMBL268 | P43235 | Cathepsin K | 80.11% | 96.85% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.05% | 90.08% |
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 | 74052293 |
| LOTUS | LTS0252398 |
| wikiData | Q104952923 |