Konamycin A
| Internal ID | fa0dc917-5073-4d40-ba8f-74d7e4e0cd93 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 4-[[(2S,3R,4S)-4-acetyloxy-2,9,10-trihydroxy-8-[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]-2-methyl-1,5-dioxo-3,4-dihydrobenzo[b]fluoren-3-yl]oxy]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(C(C(C(=O)C5=CC4=C3O)(C)O)OC(=O)CCC(=O)O)OC(=O)C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5[C@@H]([C@H]([C@](C(=O)C5=CC4=C3O)(C)O)OC(=O)CCC(=O)O)OC(=O)C)O)O |
| InChI | InChI=1S/C30H30O13/c1-11-17(32)6-7-18(41-11)13-4-5-14-23(24(13)36)26(38)15-10-16-22(21(15)25(14)37)27(42-12(2)31)29(30(3,40)28(16)39)43-20(35)9-8-19(33)34/h4-5,10-11,17-18,27,29,32,36,38,40H,6-9H2,1-3H3,(H,33,34)/t11-,17+,18-,27+,29-,30-/m1/s1 |
| InChI Key | SSXGBMNAJWFAPL-MWHOOBBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H30O13 |
| Molecular Weight | 598.50 g/mol |
| Exact Mass | 598.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| CHEMBL4574732 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7012 | 70.12% |
| OATP2B1 inhibitior | - | 0.5816 | 58.16% |
| OATP1B1 inhibitior | + | 0.8018 | 80.18% |
| OATP1B3 inhibitior | + | 0.8135 | 81.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8032 | 80.32% |
| P-glycoprotein inhibitior | + | 0.6734 | 67.34% |
| P-glycoprotein substrate | + | 0.7073 | 70.73% |
| CYP3A4 substrate | + | 0.7210 | 72.10% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.6379 | 63.79% |
| CYP2C19 inhibition | - | 0.7923 | 79.23% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.6405 | 64.05% |
| CYP2C8 inhibition | + | 0.6983 | 69.83% |
| CYP inhibitory promiscuity | - | 0.5674 | 56.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5873 | 58.73% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.6232 | 62.32% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.5724 | 57.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7120 | 71.20% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6496 | 64.96% |
| Acute Oral Toxicity (c) | I | 0.5912 | 59.12% |
| Estrogen receptor binding | + | 0.8022 | 80.22% |
| Androgen receptor binding | + | 0.6694 | 66.94% |
| Thyroid receptor binding | - | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | + | 0.7432 | 74.32% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.5945 | 59.45% |
| Honey bee toxicity | - | 0.8244 | 82.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.96% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.57% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.36% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.49% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.73% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.10% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.80% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.43% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.27% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.80% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.87% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.70% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.57% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721004 |
| LOTUS | LTS0143306 |
| wikiData | Q105260012 |