3,8-Dihydroxy-1,6,11-trimethoxy-7a-methyl-8,11a-dihydrobenzo[a]phenalene-4,9-dione
| Internal ID | 902bf893-b563-4d8c-ae59-dfc4f650d160 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 3,8-dihydroxy-1,6,11-trimethoxy-7a-methyl-8,11a-dihydrobenzo[a]phenalene-4,9-dione |
| SMILES (Canonical) | CC12C=C3C(=CC(=O)C4=C3C(=C(C=C4O)OC)C1C(=CC(=O)C2O)OC)OC |
| SMILES (Isomeric) | CC12C=C3C(=CC(=O)C4=C3C(=C(C=C4O)OC)C1C(=CC(=O)C2O)OC)OC |
| InChI | InChI=1S/C21H20O7/c1-21-8-9-13(26-2)5-10(22)17-11(23)6-14(27-3)18(16(9)17)19(21)15(28-4)7-12(24)20(21)25/h5-8,19-20,23,25H,1-4H3 |
| InChI Key | BEEAOSMHUSDOTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,8-Dihydroxy-1,6,11-trimethoxy-7a-methyl-8,11a-dihydrobenzo[a]phenalene-4,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38-dihydroxy-1611-trimethoxy-7a-methyl-811a-dihydrobenzoaphenalene-49-dione.jpg "2D Structure of 3,8-Dihydroxy-1,6,11-trimethoxy-7a-methyl-8,11a-dihydrobenzo[a]phenalene-4,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6809 | 68.09% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8075 | 80.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8099 | 80.99% |
| P-glycoprotein inhibitior | - | 0.4764 | 47.64% |
| P-glycoprotein substrate | - | 0.6586 | 65.86% |
| CYP3A4 substrate | + | 0.6413 | 64.13% |
| CYP2C9 substrate | - | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.7080 | 70.80% |
| CYP2C9 inhibition | - | 0.5489 | 54.89% |
| CYP2C19 inhibition | - | 0.5767 | 57.67% |
| CYP2D6 inhibition | - | 0.7988 | 79.88% |
| CYP1A2 inhibition | + | 0.6898 | 68.98% |
| CYP2C8 inhibition | + | 0.6087 | 60.87% |
| CYP inhibitory promiscuity | + | 0.5840 | 58.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9035 | 90.35% |
| Carcinogenicity (trinary) | Non-required | 0.5074 | 50.74% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.7098 | 70.98% |
| Skin irritation | - | 0.6123 | 61.23% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6661 | 66.61% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7214 | 72.14% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7692 | 76.92% |
| Acute Oral Toxicity (c) | III | 0.4984 | 49.84% |
| Estrogen receptor binding | + | 0.7150 | 71.50% |
| Androgen receptor binding | + | 0.7476 | 74.76% |
| Thyroid receptor binding | + | 0.6582 | 65.82% |
| Glucocorticoid receptor binding | + | 0.7841 | 78.41% |
| Aromatase binding | - | 0.5976 | 59.76% |
| PPAR gamma | + | 0.7432 | 74.32% |
| Honey bee toxicity | - | 0.7590 | 75.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 99.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.12% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.53% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.00% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.74% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.44% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.92% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.94% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.85% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.14% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.95% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.54% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.86% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.81% | 97.14% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.72% | 95.52% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.52% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.43% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914032 |
| LOTUS | LTS0123735 |
| wikiData | Q103816671 |