(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-hydroxypentanoate
| Internal ID | b238bf00-86cb-47f4-91e2-ef8c52a79a52 |
| 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-hydroxypentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O7/c1-9-22(38)16-29(39)41-24-17-27-33(7)15-12-25-31(5,10-2)13-11-14-32(25,6)26(33)18-28(40-21(4)37)34(27,8)23(19-35)30(24)20(3)36/h19,22-28,30,38H,9-18H2,1-8H3 |
| InChI Key | MIYXPSHQNVQLNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O7 |
| Molecular Weight | 574.80 g/mol |
| Exact Mass | 574.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.7477 | 74.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6889 | 68.89% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8756 | 87.56% |
| P-glycoprotein inhibitior | + | 0.8067 | 80.67% |
| P-glycoprotein substrate | + | 0.5236 | 52.36% |
| CYP3A4 substrate | + | 0.7003 | 70.03% |
| 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 | + | 0.6066 | 60.66% |
| 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 | - | 0.9127 | 91.27% |
| Skin irritation | + | 0.5249 | 52.49% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6772 | 67.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6976 | 69.76% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7884 | 78.84% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5739 | 57.39% |
| Acute Oral Toxicity (c) | III | 0.6707 | 67.07% |
| Estrogen receptor binding | + | 0.8236 | 82.36% |
| Androgen receptor binding | + | 0.6545 | 65.45% |
| Thyroid receptor binding | + | 0.5132 | 51.32% |
| Glucocorticoid receptor binding | + | 0.8252 | 82.52% |
| Aromatase binding | + | 0.7583 | 75.83% |
| PPAR gamma | + | 0.7331 | 73.31% |
| Honey bee toxicity | - | 0.6890 | 68.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 | 98.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.91% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.48% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.66% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.59% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.84% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.35% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.24% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.69% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.59% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.37% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.33% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.85% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.91% | 97.28% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.44% | 99.35% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.37% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.56% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.11% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.17% | 96.47% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.92% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.71% | 95.17% |
| CHEMBL268 | P43235 | Cathepsin K | 82.69% | 96.85% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.15% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.86% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.78% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.75% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.59% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.39% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.39% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052294 |
| LOTUS | LTS0174459 |
| wikiData | Q105165293 |