7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1H-benzo[a]anthracene-8,11-dione
| Internal ID | 24081d88-5fa0-436d-912d-3f42cfc5c385 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1H-benzo[a]anthracene-8,11-dione |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3=C2CC4C(=O)C=C(C(=O)C4(C3)O)CO)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC3=C2CC4C(=O)C=C(C(=O)C4(C3)O)CO)C)C |
| InChI | InChI=1S/C22H30O4/c1-20(2)7-4-8-21(3)15-10-16-17(24)9-14(12-23)19(25)22(16,26)11-13(15)5-6-18(20)21/h9,16,18,23,26H,4-8,10-12H2,1-3H3 |
| InChI Key | WGXULZLINXZVON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1H-benzo[a]anthracene-8,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ee41f10-85b6-11ee-b145-ad01a178cff8.jpg "2D Structure of 7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1H-benzo[a]anthracene-8,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.6029 | 60.29% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8844 | 88.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8290 | 82.90% |
| OATP1B3 inhibitior | + | 0.8482 | 84.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5738 | 57.38% |
| BSEP inhibitior | + | 0.6503 | 65.03% |
| P-glycoprotein inhibitior | - | 0.7197 | 71.97% |
| P-glycoprotein substrate | - | 0.7764 | 77.64% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9006 | 90.06% |
| CYP3A4 inhibition | - | 0.6663 | 66.63% |
| CYP2C9 inhibition | - | 0.8590 | 85.90% |
| CYP2C19 inhibition | - | 0.8971 | 89.71% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.9118 | 91.18% |
| CYP2C8 inhibition | - | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.9273 | 92.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7078 | 70.78% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | + | 0.5384 | 53.84% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5624 | 56.24% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5747 | 57.47% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6155 | 61.55% |
| Acute Oral Toxicity (c) | III | 0.7827 | 78.27% |
| Estrogen receptor binding | + | 0.8129 | 81.29% |
| Androgen receptor binding | + | 0.6604 | 66.04% |
| Thyroid receptor binding | + | 0.6229 | 62.29% |
| Glucocorticoid receptor binding | + | 0.8690 | 86.90% |
| Aromatase binding | + | 0.6244 | 62.44% |
| PPAR gamma | + | 0.6363 | 63.63% |
| Honey bee toxicity | - | 0.8974 | 89.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.68% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.88% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.71% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.90% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.78% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.09% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162996750 |
| LOTUS | LTS0108691 |
| wikiData | Q105305042 |