Bovistol C
| Internal ID | 7a59b9f4-a234-40cd-a6ef-9a181b7f20ad |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O6/c1-18-19(7-11-32)20-6-8-31(37-25(20)22-13-27(2,16-33)12-21(18)22)26(35)23-14-28(3,17-34)15-24(23)29(4,36-5)30(31)9-10-30/h32-34H,6-17H2,1-5H3/t27-,28+,29+,31+/m1/s1 |
| InChI Key | OJMQRWUJMHOSAR-NYTDTBNFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H42O6 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| RefChem:121162 |
| CHEBI:211843 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.5402 | 54.02% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8436 | 84.36% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8814 | 88.14% |
| BSEP inhibitior | + | 0.8703 | 87.03% |
| P-glycoprotein inhibitior | - | 0.5262 | 52.62% |
| P-glycoprotein substrate | - | 0.6183 | 61.83% |
| CYP3A4 substrate | + | 0.6716 | 67.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8012 | 80.12% |
| CYP3A4 inhibition | - | 0.7429 | 74.29% |
| CYP2C9 inhibition | - | 0.8219 | 82.19% |
| CYP2C19 inhibition | - | 0.7804 | 78.04% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.5703 | 57.03% |
| CYP2C8 inhibition | + | 0.6451 | 64.51% |
| CYP inhibitory promiscuity | - | 0.8262 | 82.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6690 | 66.90% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7638 | 76.38% |
| Skin irritation | - | 0.7237 | 72.37% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5090 | 50.90% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5369 | 53.69% |
| skin sensitisation | - | 0.8614 | 86.14% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7566 | 75.66% |
| Acute Oral Toxicity (c) | III | 0.3115 | 31.15% |
| Estrogen receptor binding | + | 0.8146 | 81.46% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.5947 | 59.47% |
| Glucocorticoid receptor binding | + | 0.7306 | 73.06% |
| Aromatase binding | + | 0.7972 | 79.72% |
| PPAR gamma | + | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.7647 | 76.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9526 | 95.26% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.61% | 89.76% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.72% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.13% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.94% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.32% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.81% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.82% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.06% | 96.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.34% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.99% | 86.92% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.51% | 82.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.84% | 89.05% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.44% | 97.50% |
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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| PubChem | 146683531 |
| LOTUS | LTS0027398 |
| wikiData | Q105193159 |