Nodulisporiviridin G
| Internal ID | 62275529-7b86-4446-bdc0-cf9d69846a87 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1R,3S,5S,9R)-3-hydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione |
| SMILES (Canonical) | CC12CCC(=O)C3=COC(=C31)C(=O)C4=C2C(CC5(C4CCC5=O)C)O |
| SMILES (Isomeric) | C[C@]12CCC(=O)C3=COC(=C31)C(=O)C4=C2[C@H](C[C@]5([C@H]4CCC5=O)C)O |
| InChI | InChI=1S/C20H20O5/c1-19-6-5-11(21)9-8-25-18(15(9)19)17(24)14-10-3-4-13(23)20(10,2)7-12(22)16(14)19/h8,10,12,22H,3-7H2,1-2H3/t10-,12-,19-,20-/m0/s1 |
| InChI Key | ZLLLRXUQFGPJIK-PBYSILGBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 84.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,3S,5S,9R)-3-hydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11,16-trione |
| (1R,3S,5S,9R)-3-hydroxy-1,5-dimethyl-13-oxapentacyclo(10.6.1.02,10.05,9.015,19)nonadeca-2(10),12(19),14-triene-6,11,16-trione |
| RefChem:166382 |
| CHEMBL3582132 |
| CHEBI:212089 |
| BDBM50091061 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6884 | 68.84% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5064 | 50.64% |
| BSEP inhibitior | - | 0.6380 | 63.80% |
| P-glycoprotein inhibitior | - | 0.7132 | 71.32% |
| P-glycoprotein substrate | - | 0.7578 | 75.78% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.8499 | 84.99% |
| CYP3A4 inhibition | - | 0.6818 | 68.18% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.7934 | 79.34% |
| CYP2D6 inhibition | - | 0.8776 | 87.76% |
| CYP1A2 inhibition | + | 0.7531 | 75.31% |
| CYP2C8 inhibition | - | 0.6429 | 64.29% |
| CYP inhibitory promiscuity | - | 0.8281 | 82.81% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4566 | 45.66% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9058 | 90.58% |
| Skin irritation | + | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5979 | 59.79% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5578 | 55.78% |
| Acute Oral Toxicity (c) | III | 0.3566 | 35.66% |
| Estrogen receptor binding | + | 0.6513 | 65.13% |
| Androgen receptor binding | + | 0.6695 | 66.95% |
| Thyroid receptor binding | + | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.8562 | 85.62% |
| Aromatase binding | + | 0.5636 | 56.36% |
| PPAR gamma | + | 0.5888 | 58.88% |
| Honey bee toxicity | - | 0.7634 | 76.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.60% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.31% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.27% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.07% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.06% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.74% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.18% | 95.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.51% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.10% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.41% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.03% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.79% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.60% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122179370 |
| LOTUS | LTS0017969 |
| wikiData | Q105378968 |