(4-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-13-yl) acetate
| Internal ID | c1c0a497-84e1-4908-a4a6-e1a7e3662ffc |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (4-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-13-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5=C(C=CO5)C(C4)O)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5=C(C=CO5)C(C4)O)C)C)(C)C)C |
| InChI | InChI=1S/C27H40O4/c1-16(28)31-22-15-20-25(4)11-7-10-24(2,3)19(25)8-12-26(20,5)21-14-18(29)17-9-13-30-23(17)27(21,22)6/h9,13,18-22,29H,7-8,10-12,14-15H2,1-6H3 |
| InChI Key | LSLQBCYNYZRRON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/df2f4be0-86db-11ee-a40d-27f0fb00b962.jpg "2D Structure of (4-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5133 | 51.33% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.9109 | 91.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | - | 0.4316 | 43.16% |
| P-glycoprotein substrate | - | 0.7874 | 78.74% |
| CYP3A4 substrate | + | 0.7095 | 70.95% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.6591 | 65.91% |
| CYP2C9 inhibition | - | 0.6419 | 64.19% |
| CYP2C19 inhibition | - | 0.6796 | 67.96% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7078 | 70.78% |
| CYP2C8 inhibition | + | 0.6309 | 63.09% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.5867 | 58.67% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.6866 | 68.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8065 | 80.65% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.3870 | 38.70% |
| Estrogen receptor binding | + | 0.8390 | 83.90% |
| Androgen receptor binding | + | 0.5949 | 59.49% |
| Thyroid receptor binding | + | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | + | 0.8133 | 81.33% |
| Aromatase binding | + | 0.7229 | 72.29% |
| PPAR gamma | + | 0.7279 | 72.79% |
| Honey bee toxicity | - | 0.8198 | 81.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 96.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.78% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.86% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.93% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.23% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.80% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.78% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.56% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23425019 |
| LOTUS | LTS0144164 |
| wikiData | Q105156599 |