Dynemicin L
| Internal ID | 5d942ab3-966f-40e7-8be7-d5dc847055b6 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (2R,3S,4S,7R,14S)-2-chloro-3,20,23,27-tetrahydroxy-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) | CC1C(=C(C2C3=CC=CC=C3C4C1(C2(C5=CC(=C6C(=C5N4)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)Cl)O)OC)C(=O)O |
| SMILES (Isomeric) | C[C@H]1C(=C([C@H]2C3=CC=CC=C3[C@H]4[C@@]1([C@@]2(C5=CC(=C6C(=C5N4)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)Cl)O)OC)C(=O)O |
| InChI | InChI=1S/C30H22ClNO9/c1-10-17(28(38)39)26(41-2)22-11-5-3-4-6-12(11)27-30(10,40)29(22,31)13-9-16(35)20-21(23(13)32-27)25(37)19-15(34)8-7-14(33)18(19)24(20)36/h3-10,22,27,32-35,40H,1-2H3,(H,38,39)/t10-,22+,27-,29-,30-/m0/s1 |
| InChI Key | LYPIUYSVTOISQX-LZCFVRJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22ClNO9 |
| Molecular Weight | 575.90 g/mol |
| Exact Mass | 575.0983090 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5891 | 58.91% |
| OATP2B1 inhibitior | + | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9807 | 98.07% |
| P-glycoprotein inhibitior | + | 0.5717 | 57.17% |
| P-glycoprotein substrate | - | 0.5775 | 57.75% |
| CYP3A4 substrate | + | 0.6575 | 65.75% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.5974 | 59.74% |
| CYP2C19 inhibition | - | 0.6143 | 61.43% |
| CYP2D6 inhibition | - | 0.8526 | 85.26% |
| CYP1A2 inhibition | - | 0.6267 | 62.67% |
| CYP2C8 inhibition | + | 0.6333 | 63.33% |
| CYP inhibitory promiscuity | - | 0.5395 | 53.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7917 | 79.17% |
| Carcinogenicity (trinary) | Danger | 0.4971 | 49.71% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.8252 | 82.52% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4615 | 46.15% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7196 | 71.96% |
| Acute Oral Toxicity (c) | III | 0.6111 | 61.11% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.8282 | 82.82% |
| Thyroid receptor binding | + | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.7556 | 75.56% |
| Aromatase binding | - | 0.4843 | 48.43% |
| PPAR gamma | + | 0.7921 | 79.21% |
| Honey bee toxicity | - | 0.8182 | 81.82% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5651 | 56.51% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 99.00% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 96.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.06% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.88% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.13% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.68% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.90% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.46% | 98.75% |
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 | 57377358 |
| LOTUS | LTS0012431 |
| wikiData | Q105159467 |