16-Deacetoxy-12-epi-scalarafuranacetate
| Internal ID | d0f299dc-41dd-4c31-8adf-2ed77b9cd73e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(5aS,5bR,7aS,11aS,11bR,13S,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5=COC=C5CC4)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2[C@@](CC[C@@H]3[C@@]2(CCCC3(C)C)C)([C@H]4[C@]1(C5=COC=C5CC4)C)C |
| InChI | InChI=1S/C27H40O3/c1-17(28)30-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18-15-29-16-19(18)27(21,23)6/h15-16,20-23H,7-14H2,1-6H3/t20-,21-,22+,23-,25-,26-,27+/m0/s1 |
| InChI Key | WAADVUIWRUHATI-NXQORITBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H40O3 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEBI:67730 |
| CHEMBL521172 |
| Q27136203 |
| [(5aS,5bR,7aS,11aS,11bR,13S,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6657 | 66.57% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | + | 0.7215 | 72.15% |
| P-glycoprotein substrate | - | 0.8267 | 82.67% |
| CYP3A4 substrate | + | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | - | 0.6972 | 69.72% |
| CYP2C9 inhibition | - | 0.5707 | 57.07% |
| CYP2C19 inhibition | + | 0.7937 | 79.37% |
| CYP2D6 inhibition | - | 0.9185 | 91.85% |
| CYP1A2 inhibition | - | 0.8154 | 81.54% |
| CYP2C8 inhibition | + | 0.5059 | 50.59% |
| CYP inhibitory promiscuity | - | 0.7974 | 79.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.6621 | 66.21% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9307 | 93.07% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7912 | 79.12% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.4905 | 49.05% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | + | 0.5958 | 59.58% |
| Thyroid receptor binding | + | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | + | 0.8522 | 85.22% |
| Aromatase binding | + | 0.7616 | 76.16% |
| PPAR gamma | + | 0.7306 | 73.06% |
| Honey bee toxicity | - | 0.7987 | 79.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5411 | 54.11% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.75% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.34% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.91% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.51% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.36% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 85.23% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.83% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.00% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.93% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15625488 |
| LOTUS | LTS0269123 |
| wikiData | Q27136203 |