(8,9-Diformyl-11-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl) acetate
| Internal ID | f91c08fd-277f-48cc-909b-a4db3198c16d |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | (8,9-diformyl-11-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC4=C(C=C(C(=C4O3)C=O)C=O)O)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC4=C(C=C(C(=C4O3)C=O)C=O)O)C)C |
| InChI | InChI=1S/C25H32O6/c1-14(28)30-21-7-8-24(4)19(23(21,2)3)6-9-25(5)20(24)11-16-18(29)10-15(12-26)17(13-27)22(16)31-25/h10,12-13,19-21,29H,6-9,11H2,1-5H3 |
| InChI Key | VLZYABSANJBETG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O6 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (8,9-Diformyl-11-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/aafcc7c0-881f-11ee-8371-678dcbc13eb3.jpg "2D Structure of (8,9-Diformyl-11-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.6044 | 60.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8548 | 85.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7453 | 74.53% |
| OATP1B3 inhibitior | + | 0.8562 | 85.62% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | + | 0.7213 | 72.13% |
| P-glycoprotein substrate | - | 0.7065 | 70.65% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | + | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.7894 | 78.94% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.8036 | 80.36% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | + | 0.6106 | 61.06% |
| CYP2C8 inhibition | + | 0.5945 | 59.45% |
| CYP inhibitory promiscuity | - | 0.9758 | 97.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7341 | 73.41% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | - | 0.7105 | 71.05% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5154 | 51.54% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4677 | 46.77% |
| Acute Oral Toxicity (c) | III | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.9006 | 90.06% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | + | 0.6792 | 67.92% |
| Glucocorticoid receptor binding | + | 0.9036 | 90.36% |
| Aromatase binding | + | 0.8159 | 81.59% |
| PPAR gamma | + | 0.7687 | 76.87% |
| Honey bee toxicity | - | 0.7699 | 76.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 98.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.95% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.81% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.38% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.04% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.10% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.52% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.13% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85147689 |
| LOTUS | LTS0182901 |
| wikiData | Q105288850 |