[(1R,5aS,5bR,7aR,8R,11aR,11bR,13S,13aS,13bS)-1-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
| Internal ID | abd9c125-e99b-46f7-9f40-6c8bad409509 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,5aS,5bR,7aR,8R,11aR,11bR,13S,13aS,13bS)-1-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O5/c1-16(29)32-21-13-20-25(3)11-6-10-24(2,15-28)18(25)9-12-26(20,4)19-8-7-17-14-31-23(30)22(17)27(19,21)5/h7,18-23,28,30H,6,8-15H2,1-5H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-,27+/m0/s1 |
| InChI Key | GVCVRMALVUNKBH-ZYVNGLMHSA-N |
| Popularity | 2 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 | 4.50 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,5aS,5bR,7aR,8R,11aR,11bR,13S,13aS,13bS)-1-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7759c750-855a-11ee-9bb7-6dbb759c6070.jpg "2D Structure of [(1R,5aS,5bR,7aR,8R,11aR,11bR,13S,13aS,13bS)-1-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8273 | 82.73% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8242 | 82.42% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9164 | 91.64% |
| P-glycoprotein inhibitior | - | 0.5686 | 56.86% |
| P-glycoprotein substrate | - | 0.6564 | 65.64% |
| CYP3A4 substrate | + | 0.7041 | 70.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.5435 | 54.35% |
| CYP2C9 inhibition | - | 0.8702 | 87.02% |
| CYP2C19 inhibition | - | 0.8640 | 86.40% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.7724 | 77.24% |
| CYP2C8 inhibition | + | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | - | 0.6890 | 68.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5605 | 56.05% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9672 | 96.72% |
| Skin irritation | - | 0.5434 | 54.34% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6293 | 62.93% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6616 | 66.16% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7167 | 71.67% |
| Acute Oral Toxicity (c) | III | 0.6604 | 66.04% |
| Estrogen receptor binding | + | 0.8365 | 83.65% |
| Androgen receptor binding | + | 0.6289 | 62.89% |
| Thyroid receptor binding | - | 0.5161 | 51.61% |
| Glucocorticoid receptor binding | + | 0.7511 | 75.11% |
| Aromatase binding | + | 0.7665 | 76.65% |
| PPAR gamma | + | 0.6205 | 62.05% |
| Honey bee toxicity | - | 0.7178 | 71.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.67% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.30% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.91% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.98% | 98.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.00% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.42% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.63% | 92.94% |
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 | 10742039 |
| LOTUS | LTS0253262 |
| wikiData | Q105021063 |