Nodulisporiviridin H
| Internal ID | 7ba9ba0b-4406-4d45-b49e-d412445b543b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1R,4R,5R,9S,16S)-4,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-19-6-5-12(21)9-8-25-18(16(9)19)17(24)15-10-3-4-13(22)20(10,2)14(23)7-11(15)19/h8,10,12,14,21,23H,3-7H2,1-2H3/t10-,12-,14+,19+,20-/m0/s1 |
| InChI Key | FYMBAVJVYAXZHX-ZCRWSXSMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Nodulisporiviridin H |
| BDBM50091055 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7456 | 74.56% |
| Blood Brain Barrier | + | 0.7605 | 76.05% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8347 | 83.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5296 | 52.96% |
| BSEP inhibitior | + | 0.6824 | 68.24% |
| P-glycoprotein inhibitior | - | 0.8074 | 80.74% |
| P-glycoprotein substrate | - | 0.7570 | 75.70% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 0.7587 | 75.87% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.6380 | 63.80% |
| CYP2C9 inhibition | - | 0.7577 | 75.77% |
| CYP2C19 inhibition | - | 0.8028 | 80.28% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | + | 0.7016 | 70.16% |
| CYP2C8 inhibition | - | 0.6997 | 69.97% |
| CYP inhibitory promiscuity | - | 0.8319 | 83.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4409 | 44.09% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8906 | 89.06% |
| Skin irritation | + | 0.5139 | 51.39% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7049 | 70.49% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5279 | 52.79% |
| Acute Oral Toxicity (c) | IV | 0.3474 | 34.74% |
| Estrogen receptor binding | + | 0.7697 | 76.97% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | + | 0.8769 | 87.69% |
| Aromatase binding | + | 0.5859 | 58.59% |
| PPAR gamma | + | 0.6892 | 68.92% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 93.25% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.03% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.40% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.25% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.21% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.58% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.96% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.85% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122179371 |
| LOTUS | LTS0162214 |
| wikiData | Q77512168 |