Cervinomycin B4
| Internal ID | f60eceab-0893-463c-be1e-97d1127852c6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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),13,15,18,21,23,25,28-decaene-5,27-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H21NO9/c1-28-10-12-7-11-3-4-13-20(18(11)24(33)19(12)27(35)29(28)5-6-37-28)25(34)21-22(31)14-8-15(30)17(36-2)9-16(14)38-26(21)23(13)32/h3-4,7-9,30,32-34H,5-6,10H2,1-2H3/t28-/m1/s1 |
| InChI Key | ZBHFQOHVCPGKBZ-MUUNZHRXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H21NO9 |
| Molecular Weight | 515.50 g/mol |
| Exact Mass | 515.12163125 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6402 | 64.02% |
| Caco-2 | - | 0.8076 | 80.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6925 | 69.25% |
| OATP2B1 inhibitior | - | 0.5632 | 56.32% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein inhibitior | + | 0.7367 | 73.67% |
| P-glycoprotein substrate | + | 0.7204 | 72.04% |
| CYP3A4 substrate | + | 0.6713 | 67.13% |
| CYP2C9 substrate | - | 0.5603 | 56.03% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.8324 | 83.24% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | - | 0.7269 | 72.69% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.5722 | 57.22% |
| CYP inhibitory promiscuity | - | 0.8386 | 83.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.8105 | 81.05% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5843 | 58.43% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6135 | 61.35% |
| Acute Oral Toxicity (c) | III | 0.6758 | 67.58% |
| Estrogen receptor binding | + | 0.7625 | 76.25% |
| Androgen receptor binding | + | 0.7763 | 77.63% |
| Thyroid receptor binding | + | 0.5348 | 53.48% |
| Glucocorticoid receptor binding | + | 0.8143 | 81.43% |
| Aromatase binding | + | 0.6954 | 69.54% |
| PPAR gamma | + | 0.6784 | 67.84% |
| Honey bee toxicity | - | 0.7785 | 77.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8569 | 85.69% |
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 | 99.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.47% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.27% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.43% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.29% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.19% | 93.99% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.30% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.74% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.44% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.45% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.26% | 95.89% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.91% | 80.78% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.70% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.66% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.88% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.63% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.89% | 98.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.16% | 96.39% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.55% | 98.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.10% | 96.09% |
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 | 145721079 |
| LOTUS | LTS0061752 |
| wikiData | Q105370594 |