[(1S,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
| Internal ID | 7d630511-fe51-40cc-a9ad-afeae05e6d15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1S,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O5/c1-17(30)33-20-15-23-28(6)13-9-21-26(3,4)11-8-12-27(21,5)22(28)10-14-29(23,7)24-19(20)16-32-25(24)34-18(2)31/h16,20-25H,8-15H2,1-7H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-/m0/s1 |
| InChI Key | QGALMZGMEOZFDB-AYXHTGKUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c3d4c020-85d6-11ee-a55f-7d9370e55c33.jpg "2D Structure of [(1S,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.5879 | 58.79% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7452 | 74.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7989 | 79.89% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9694 | 96.94% |
| P-glycoprotein inhibitior | + | 0.7165 | 71.65% |
| P-glycoprotein substrate | - | 0.8346 | 83.46% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.7533 | 75.33% |
| CYP2C9 inhibition | - | 0.6910 | 69.10% |
| CYP2C19 inhibition | - | 0.7636 | 76.36% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.7267 | 72.67% |
| CYP2C8 inhibition | + | 0.6039 | 60.39% |
| CYP inhibitory promiscuity | - | 0.8436 | 84.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8840 | 88.40% |
| Skin irritation | - | 0.5644 | 56.44% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7285 | 72.85% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.7284 | 72.84% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | III | 0.6546 | 65.46% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.6189 | 61.89% |
| Thyroid receptor binding | + | 0.5771 | 57.71% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | + | 0.7421 | 74.21% |
| PPAR gamma | + | 0.7721 | 77.21% |
| Honey bee toxicity | - | 0.7953 | 79.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.31% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.36% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.21% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.71% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.00% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.58% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21778228 |
| LOTUS | LTS0267986 |
| wikiData | Q105219880 |