(3,19,26-Trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl) propanoate
| Internal ID | 2bb971db-7176-4d46-8c2f-35e301f2da63 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (3,19,26-trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl) propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H24O10/c1-4-17(32)40-16-10-13-9-12-8-11(2)39-30(37)19(12)26(34)18(13)22-21(16)29(38-3)24-23(28(22)36)25(33)14-6-5-7-15(31)20(14)27(24)35/h5-7,9,11,16,31,34,36H,4,8,10H2,1-3H3 |
| InChI Key | AKYMKELYWCSLHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O10 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3,19,26-Trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a4b39e80-826e-11ee-b42f-9f0e988277bc.jpg "2D Structure of (3,19,26-Trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9157 | 91.57% |
| Caco-2 | - | 0.7440 | 74.40% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7249 | 72.49% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9518 | 95.18% |
| P-glycoprotein inhibitior | + | 0.7545 | 75.45% |
| P-glycoprotein substrate | + | 0.5909 | 59.09% |
| CYP3A4 substrate | + | 0.6708 | 67.08% |
| CYP2C9 substrate | + | 0.8166 | 81.66% |
| CYP2D6 substrate | - | 0.8468 | 84.68% |
| CYP3A4 inhibition | - | 0.8911 | 89.11% |
| CYP2C9 inhibition | - | 0.6642 | 66.42% |
| CYP2C19 inhibition | - | 0.7382 | 73.82% |
| CYP2D6 inhibition | - | 0.8247 | 82.47% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5563 | 55.63% |
| CYP inhibitory promiscuity | - | 0.7357 | 73.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8780 | 87.80% |
| Skin irritation | - | 0.8683 | 86.83% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3761 | 37.61% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9349 | 93.49% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7360 | 73.60% |
| Acute Oral Toxicity (c) | III | 0.3317 | 33.17% |
| Estrogen receptor binding | + | 0.8225 | 82.25% |
| Androgen receptor binding | + | 0.6952 | 69.52% |
| Thyroid receptor binding | - | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.8289 | 82.89% |
| Aromatase binding | + | 0.6092 | 60.92% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 98.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.72% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.78% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.39% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.56% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.51% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.17% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.12% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.31% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.74% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.67% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.49% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.20% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.35% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.08% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.14% | 97.33% |
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 | 162815603 |
| LOTUS | LTS0258999 |
| wikiData | Q103816214 |