2',9-diacetyl-3',6,8',10-tetrahydroxy-1',5,7',8-tetramethylspiro[2H-benzo[a]phenalene-3,10'-anthracene]-7,9'-dione
| Internal ID | d3d092df-77be-4ccd-bbf5-6b4d80039a81 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 2',9-diacetyl-3',6,8',10-tetrahydroxy-1',5,7',8-tetramethylspiro[2H-benzo[a]phenalene-3,10'-anthracene]-7,9'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H30O8/c1-14-7-8-22-32(34(14)43)37(46)30-17(4)28(19(6)40)26(42)13-24(30)38(22)10-9-20-21-12-25(41)27(18(5)39)16(3)29(21)36(45)33-31(20)23(38)11-15(2)35(33)44/h7-9,11-13,41-44H,10H2,1-6H3 |
| InChI Key | HCMZAIQLORAKTO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H30O8 |
| Molecular Weight | 614.60 g/mol |
| Exact Mass | 614.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2',9-diacetyl-3',6,8',10-tetrahydroxy-1',5,7',8-tetramethylspiro[2H-benzo[a]phenalene-3,10'-anthracene]-7,9'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/46632de0-82be-11ee-b6d9-d12dbaec15c8.jpg "2D Structure of 2',9-diacetyl-3',6,8',10-tetrahydroxy-1',5,7',8-tetramethylspiro[2H-benzo[a]phenalene-3,10'-anthracene]-7,9'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.7061 | 70.61% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8716 | 87.16% |
| OATP2B1 inhibitior | + | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.6680 | 66.80% |
| P-glycoprotein substrate | - | 0.5603 | 56.03% |
| CYP3A4 substrate | + | 0.5954 | 59.54% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8286 | 82.86% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | + | 0.7619 | 76.19% |
| CYP2C19 inhibition | - | 0.5560 | 55.60% |
| CYP2D6 inhibition | - | 0.7856 | 78.56% |
| CYP1A2 inhibition | + | 0.7933 | 79.33% |
| CYP2C8 inhibition | + | 0.5353 | 53.53% |
| CYP inhibitory promiscuity | + | 0.6630 | 66.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8478 | 84.78% |
| Carcinogenicity (trinary) | Non-required | 0.4952 | 49.52% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.6997 | 69.97% |
| Skin irritation | - | 0.5916 | 59.16% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | + | 0.6233 | 62.33% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8183 | 81.83% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.6308 | 63.08% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5809 | 58.09% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.8137 | 81.37% |
| Androgen receptor binding | + | 0.6801 | 68.01% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | + | 0.7110 | 71.10% |
| Aromatase binding | + | 0.5531 | 55.31% |
| PPAR gamma | + | 0.7133 | 71.33% |
| Honey bee toxicity | - | 0.9124 | 91.24% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.66% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.89% | 93.40% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.32% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.19% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.65% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.11% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.46% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.79% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.77% | 96.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.51% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.49% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.43% | 82.38% |
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 | 163008846 |
| LOTUS | LTS0135373 |
| wikiData | Q105025836 |