Nodulisporisteroid L
| Internal ID | 5ac566b3-3922-457a-9860-4e3323c05250 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | (3S,4S,5S,6R,10S,13S,14R,17S)-17-acetyl-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-11(23)13-4-5-14-12-10-17(25)19-18(20(26)27)16(24)7-9-22(19,3)15(12)6-8-21(13,14)2/h13-14,16-19,24-25H,4-10H2,1-3H3,(H,26,27)/t13-,14+,16+,17-,18-,19+,21-,22-/m1/s1 |
| InChI Key | WQQALAOCZONREL-QNHGDDGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEBI:198537 |
| (3S,4S,5S,6R,10S,13S,14R,17S)-17-acetyl-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.5584 | 55.84% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7951 | 79.51% |
| OATP2B1 inhibitior | - | 0.8685 | 86.85% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | - | 0.3124 | 31.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5624 | 56.24% |
| BSEP inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein inhibitior | - | 0.7154 | 71.54% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8788 | 87.88% |
| CYP2C9 inhibition | - | 0.9016 | 90.16% |
| CYP2C19 inhibition | - | 0.9493 | 94.93% |
| CYP2D6 inhibition | - | 0.9647 | 96.47% |
| CYP1A2 inhibition | - | 0.8742 | 87.42% |
| CYP2C8 inhibition | - | 0.7299 | 72.99% |
| CYP inhibitory promiscuity | - | 0.9536 | 95.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9379 | 93.79% |
| Skin irritation | + | 0.7381 | 73.81% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8641 | 86.41% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.7890 | 78.90% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5930 | 59.30% |
| Acute Oral Toxicity (c) | I | 0.6244 | 62.44% |
| Estrogen receptor binding | + | 0.7164 | 71.64% |
| Androgen receptor binding | + | 0.7281 | 72.81% |
| Thyroid receptor binding | + | 0.5782 | 57.82% |
| Glucocorticoid receptor binding | + | 0.8000 | 80.00% |
| Aromatase binding | - | 0.5096 | 50.96% |
| PPAR gamma | - | 0.6330 | 63.30% |
| Honey bee toxicity | - | 0.8587 | 85.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.93% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.82% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.65% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.77% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.50% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122210088 |
| LOTUS | LTS0245314 |
| wikiData | Q75062117 |