Kiamycin C
| Internal ID | 81521f2a-6535-4af5-ac4e-d9c8d8ba9093 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (1S,9S,11R,18R,19R)-16-methoxy-5-methyl-10-oxapentacyclo[9.8.0.02,7.09,19.012,17]nonadeca-2(7),3,5,12(17),13,15-hexaene-3,18,19-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O5/c1-9-6-10-8-14-20(23)17(15(10)12(21)7-9)18(25-14)11-4-3-5-13(24-2)16(11)19(20)22/h3-7,14,17-19,21-23H,8H2,1-2H3/t14-,17-,18-,19+,20+/m0/s1 |
| InChI Key | CXWRZBHQTINGNV-SQWSIXGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1S,9S,11R,18R,19R)-16-methoxy-5-methyl-10-oxapentacyclo[9.8.0.02,7.09,19.012,17]nonadeca-2(7),3,5,12(17),13,15-hexaene-3,18,19-triol |
| (1S,9S,11R,18R,19R)-16-methoxy-5-methyl-10-oxapentacyclo(9.8.0.02,7.09,19.012,17)nonadeca-2(7),3,5,12(17),13,15-hexaene-3,18,19-triol |
| RefChem:151220 |
| CHEBI:217911 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9463 | 94.63% |
| Caco-2 | - | 0.6531 | 65.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6242 | 62.42% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein inhibitior | - | 0.6449 | 64.49% |
| P-glycoprotein substrate | - | 0.7159 | 71.59% |
| CYP3A4 substrate | + | 0.6609 | 66.09% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | + | 0.3497 | 34.97% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.7744 | 77.44% |
| CYP2C19 inhibition | + | 0.5767 | 57.67% |
| CYP2D6 inhibition | - | 0.8341 | 83.41% |
| CYP1A2 inhibition | + | 0.5354 | 53.54% |
| CYP2C8 inhibition | + | 0.7246 | 72.46% |
| CYP inhibitory promiscuity | - | 0.5616 | 56.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.3894 | 38.94% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8133 | 81.33% |
| Skin irritation | - | 0.7512 | 75.12% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6989 | 69.89% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5089 | 50.89% |
| skin sensitisation | - | 0.8264 | 82.64% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4697 | 46.97% |
| Acute Oral Toxicity (c) | III | 0.4467 | 44.67% |
| Estrogen receptor binding | + | 0.5646 | 56.46% |
| Androgen receptor binding | + | 0.6773 | 67.73% |
| Thyroid receptor binding | + | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.5574 | 55.74% |
| Aromatase binding | - | 0.5995 | 59.95% |
| PPAR gamma | + | 0.6972 | 69.72% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9047 | 90.47% |
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 | 98.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.52% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.70% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.02% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.28% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.25% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.19% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.57% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.88% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.61% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.40% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.25% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.65% | 94.03% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.64% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.14% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.36% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.10% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.74% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591251 |
| LOTUS | LTS0240104 |
| wikiData | Q104972166 |