3,15,19,22,26-Pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione
| Internal ID | 42ea723b-a90a-4c6b-a3d7-4ac417485c87 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 3,15,19,22,26-pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H23NO9/c1-3-4-5-6-14-10-13-9-12-7-8-15-20(18(12)27(36)19(13)31(40)32-14)28(37)24-23(25(15)34)30(39)22-21(29(24)38)16(33)11-17(41-2)26(22)35/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,40) |
| InChI Key | YNIOLMWTOALCPA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H23NO9 |
| Molecular Weight | 553.50 g/mol |
| Exact Mass | 553.13728131 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,15,19,22,26-Pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0549d820-85d7-11ee-b43f-1f0e194fd92e.jpg "2D Structure of 3,15,19,22,26-Pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8912 | 89.12% |
| Caco-2 | - | 0.8907 | 89.07% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5434 | 54.34% |
| OATP2B1 inhibitior | + | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8143 | 81.43% |
| BSEP inhibitior | + | 0.9500 | 95.00% |
| P-glycoprotein inhibitior | + | 0.6720 | 67.20% |
| P-glycoprotein substrate | - | 0.5713 | 57.13% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | + | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8423 | 84.23% |
| CYP2C9 inhibition | - | 0.9193 | 91.93% |
| CYP2C19 inhibition | - | 0.8072 | 80.72% |
| CYP2D6 inhibition | - | 0.8679 | 86.79% |
| CYP1A2 inhibition | + | 0.6013 | 60.13% |
| CYP2C8 inhibition | + | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | - | 0.6821 | 68.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.8284 | 82.84% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7444 | 74.44% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6533 | 65.33% |
| skin sensitisation | - | 0.9108 | 91.08% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5450 | 54.50% |
| Acute Oral Toxicity (c) | III | 0.5406 | 54.06% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.6549 | 65.49% |
| Thyroid receptor binding | + | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | + | 0.7224 | 72.24% |
| Aromatase binding | + | 0.5465 | 54.65% |
| PPAR gamma | + | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.7696 | 76.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.4157 | 41.57% |
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 | 99.08% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.64% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.35% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 92.76% | 81.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.54% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.18% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.87% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.68% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.17% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.41% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.11% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.29% | 93.40% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.26% | 92.68% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.01% | 80.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.13% | 91.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.17% | 91.71% |
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 | 162945195 |
| LOTUS | LTS0003022 |
| wikiData | Q104201874 |