(4,13-Dihydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
| Internal ID | 5fd12057-f095-43d9-8847-7fdfed2589a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (4,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O5/c1-15(28)32-23-22-16(14-31-23)17(29)12-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)13-21(30)27(20,22)6/h14,17-23,29-30H,7-13H2,1-6H3 |
| InChI Key | QQNSKOWVVOAHHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4,13-Dihydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bb5d8a10-8449-11ee-a555-9b7d3fb6326c.jpg "2D Structure of (4,13-Dihydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6678 | 66.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7488 | 74.88% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.7990 | 79.90% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8443 | 84.43% |
| P-glycoprotein inhibitior | - | 0.6042 | 60.42% |
| P-glycoprotein substrate | - | 0.7869 | 78.69% |
| CYP3A4 substrate | + | 0.6885 | 68.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.5739 | 57.39% |
| CYP2C9 inhibition | - | 0.8247 | 82.47% |
| CYP2C19 inhibition | - | 0.8524 | 85.24% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.5273 | 52.73% |
| CYP2C8 inhibition | + | 0.6469 | 64.69% |
| CYP inhibitory promiscuity | - | 0.8068 | 80.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4766 | 47.66% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | + | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.6387 | 63.87% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3940 | 39.40% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7716 | 77.16% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6253 | 62.53% |
| Acute Oral Toxicity (c) | I | 0.6609 | 66.09% |
| Estrogen receptor binding | + | 0.7185 | 71.85% |
| Androgen receptor binding | + | 0.6498 | 64.98% |
| Thyroid receptor binding | + | 0.6227 | 62.27% |
| Glucocorticoid receptor binding | + | 0.7196 | 71.96% |
| Aromatase binding | + | 0.7552 | 75.52% |
| PPAR gamma | + | 0.5853 | 58.53% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 96.93% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.21% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.62% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.98% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.89% | 85.30% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.59% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.87% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.10% | 100.00% |
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 | 73837953 |
| LOTUS | LTS0141197 |
| wikiData | Q105225946 |