3,19,26-Trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
| Internal ID | cee69e9d-ca1e-4adf-9fe7-41a8f0f13e94 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 3,19,26-trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H20O8/c1-10-8-12-9-11-6-7-14-19(16(11)23(30)17(12)27(33)35-10)25(32)20-21(26(14)34-2)24(31)18-13(22(20)29)4-3-5-15(18)28/h3-5,9-10,28,30,32H,6-8H2,1-2H3 |
| InChI Key | VDBDMDLSSKXMLC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H20O8 |
| Molecular Weight | 472.40 g/mol |
| Exact Mass | 472.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,19,26-Trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione](https://plantaedb.com/storage/docs/compounds/2023/11/924d8a90-8561-11ee-9d68-2d3081df34ff.jpg "2D Structure of 3,19,26-Trihydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8503 | 85.03% |
| Caco-2 | - | 0.6919 | 69.19% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8212 | 82.12% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8948 | 89.48% |
| P-glycoprotein inhibitior | - | 0.4397 | 43.97% |
| P-glycoprotein substrate | - | 0.6590 | 65.90% |
| CYP3A4 substrate | + | 0.6636 | 66.36% |
| CYP2C9 substrate | + | 0.6268 | 62.68% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.8162 | 81.62% |
| CYP2C9 inhibition | - | 0.7027 | 70.27% |
| CYP2C19 inhibition | - | 0.7547 | 75.47% |
| CYP2D6 inhibition | - | 0.8294 | 82.94% |
| CYP1A2 inhibition | + | 0.8168 | 81.68% |
| CYP2C8 inhibition | - | 0.5696 | 56.96% |
| CYP inhibitory promiscuity | - | 0.8676 | 86.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7087 | 70.87% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8247 | 82.47% |
| Skin irritation | - | 0.8104 | 81.04% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5272 | 52.72% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6782 | 67.82% |
| skin sensitisation | - | 0.9303 | 93.03% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5658 | 56.58% |
| Acute Oral Toxicity (c) | I | 0.3817 | 38.17% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.6344 | 63.44% |
| Thyroid receptor binding | - | 0.5077 | 50.77% |
| Glucocorticoid receptor binding | + | 0.8177 | 81.77% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | + | 0.6964 | 69.64% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9435 | 94.35% |
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 | 99.25% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.11% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.81% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.09% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.87% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.57% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.11% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 89.06% | 91.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.85% | 93.40% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.24% | 96.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.00% | 95.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.00% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.11% | 93.03% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.03% | 97.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.80% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.23% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
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 | 139590143 |
| LOTUS | LTS0242844 |
| wikiData | Q104199242 |