Napyradiomycin C
| Internal ID | a8aebbb1-1628-4ecb-aaf0-a63c70be7d8f |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1R,3E,6S,17R)-17-chloro-6,10,21-trihydroxy-4,18,18-trimethyl-7-methylidene-19-oxatetracyclo[10.7.1.19,13.01,15]henicosa-3,9,11,13(21),15-pentaene-14,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H25ClO6/c1-11-5-6-24-15(10-18(25)23(3,4)31-24)21(29)19-14(22(24)30)9-17(27)13(20(19)28)8-12(2)16(26)7-11/h5,9-10,16,18,26-28H,2,6-8H2,1,3-4H3/b11-5+/t16-,18+,24+/m0/s1 |
| InChI Key | ZLTRYTKUWJCABZ-ASSMJPSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H25ClO6 |
| Molecular Weight | 444.90 g/mol |
| Exact Mass | 444.1339662 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.6409 | 64.09% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6535 | 65.35% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7808 | 78.08% |
| P-glycoprotein inhibitior | - | 0.5705 | 57.05% |
| P-glycoprotein substrate | - | 0.5716 | 57.16% |
| CYP3A4 substrate | + | 0.6885 | 68.85% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | - | 0.6421 | 64.21% |
| CYP2C9 inhibition | - | 0.6182 | 61.82% |
| CYP2C19 inhibition | - | 0.6871 | 68.71% |
| CYP2D6 inhibition | - | 0.8508 | 85.08% |
| CYP1A2 inhibition | - | 0.6261 | 62.61% |
| CYP2C8 inhibition | + | 0.6420 | 64.20% |
| CYP inhibitory promiscuity | - | 0.7068 | 70.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8410 | 84.10% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.6622 | 66.22% |
| Skin corrosion | - | 0.8993 | 89.93% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4694 | 46.94% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7344 | 73.44% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6538 | 65.38% |
| Acute Oral Toxicity (c) | III | 0.4926 | 49.26% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.6438 | 64.38% |
| Thyroid receptor binding | + | 0.6003 | 60.03% |
| Glucocorticoid receptor binding | + | 0.8658 | 86.58% |
| Aromatase binding | + | 0.6864 | 68.64% |
| PPAR gamma | + | 0.8238 | 82.38% |
| Honey bee toxicity | - | 0.6635 | 66.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.11% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.44% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.30% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.85% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.55% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.74% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.97% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.71% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.62% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.20% | 96.21% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.78% | 97.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.02% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.37% | 96.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.75% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.31% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.40% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585086 |
| LOTUS | LTS0231529 |
| wikiData | Q77382958 |