Cervinomycin B1
| Internal ID | 519dd926-61c5-44ef-a805-25980c913081 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (10R)-3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,19(28),21,23,25-octaene-5,18,27,29-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H23NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h8-10,33H,4-7,11H2,1-3H3/t29-/m1/s1 |
| InChI Key | APYVASIBUQYAAL-GDLZYMKVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H23NO9 |
| Molecular Weight | 529.50 g/mol |
| Exact Mass | 529.13728131 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL4570104 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8923 | 89.23% |
| Caco-2 | - | 0.7327 | 73.27% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7431 | 74.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9131 | 91.31% |
| P-glycoprotein inhibitior | + | 0.7164 | 71.64% |
| P-glycoprotein substrate | + | 0.7184 | 71.84% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | + | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.8536 | 85.36% |
| CYP2C9 inhibition | - | 0.9378 | 93.78% |
| CYP2C19 inhibition | - | 0.9290 | 92.90% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.8712 | 87.12% |
| CYP2C8 inhibition | + | 0.5473 | 54.73% |
| CYP inhibitory promiscuity | - | 0.9090 | 90.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4367 | 43.67% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.7703 | 77.03% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6081 | 60.81% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6413 | 64.13% |
| Acute Oral Toxicity (c) | III | 0.6312 | 63.12% |
| Estrogen receptor binding | + | 0.6972 | 69.72% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | - | 0.4943 | 49.43% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | + | 0.6839 | 68.39% |
| PPAR gamma | + | 0.6879 | 68.79% |
| Honey bee toxicity | - | 0.7756 | 77.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9536 | 95.36% |
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 | 99.76% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.48% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.89% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.13% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.01% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.62% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.54% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.39% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.52% | 80.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.75% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.52% | 96.43% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.04% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.01% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.87% | 92.38% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.72% | 91.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.80% | 89.50% |
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 | 145721076 |
| LOTUS | LTS0086548 |
| wikiData | Q104916640 |