2,3,20,23,27-Pentahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid
| Internal ID | 8b1a2d6d-7bf9-4f56-af7f-f64903e2b5d4 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2,3,20,23,27-pentahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H23NO10/c1-10-17(28(37)38)26(41-2)22-11-5-3-4-6-12(11)27-29(10,39)30(22,40)13-9-16(34)20-21(23(13)31-27)25(36)19-15(33)8-7-14(32)18(19)24(20)35/h3-10,22,27,31-34,39-40H,1-2H3,(H,37,38) |
| InChI Key | MVFMCLCLCJFTPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H23NO10 |
| Molecular Weight | 557.50 g/mol |
| Exact Mass | 557.13219593 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| 127003-55-8 |
| DTXSID00925764 |
| 1,4,6,8,17-Pentahydroxy-20-methoxy-18-methyl-5,16-dioxo-5,8,9,14,15,16-hexahydro-9,8,14-(but[1]ene[1,4,4]triyl)anthra[1,2-b]benzo[f]azocine-19-carboxylic acid |
![2D Structure of 2,3,20,23,27-Pentahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dynemicin-n.jpg "2D Structure of 2,3,20,23,27-Pentahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8891 | 88.91% |
| Caco-2 | - | 0.8447 | 84.47% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4459 | 44.59% |
| OATP2B1 inhibitior | + | 0.5789 | 57.89% |
| OATP1B1 inhibitior | + | 0.8572 | 85.72% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | - | 0.4337 | 43.37% |
| P-glycoprotein substrate | - | 0.5912 | 59.12% |
| CYP3A4 substrate | + | 0.6382 | 63.82% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.9114 | 91.14% |
| CYP2C9 inhibition | - | 0.7489 | 74.89% |
| CYP2C19 inhibition | - | 0.6915 | 69.15% |
| CYP2D6 inhibition | - | 0.8554 | 85.54% |
| CYP1A2 inhibition | - | 0.7149 | 71.49% |
| CYP2C8 inhibition | + | 0.5860 | 58.60% |
| CYP inhibitory promiscuity | - | 0.6205 | 62.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5420 | 54.20% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8913 | 89.13% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4330 | 43.30% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5782 | 57.82% |
| Acute Oral Toxicity (c) | III | 0.6192 | 61.92% |
| Estrogen receptor binding | + | 0.7072 | 70.72% |
| Androgen receptor binding | + | 0.8292 | 82.92% |
| Thyroid receptor binding | + | 0.5435 | 54.35% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.7656 | 76.56% |
| Honey bee toxicity | - | 0.8441 | 84.41% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6751 | 67.51% |
| Fish aquatic toxicity | + | 0.9233 | 92.33% |
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 | 98.85% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 96.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.39% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.07% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.52% | 93.03% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.87% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.88% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 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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| PubChem | 148083 |
| LOTUS | LTS0026836 |
| wikiData | Q82900194 |