Verrucosin B
| Internal ID | 2f3bce48-646f-44b4-857a-059113aa7244 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(2S)-2-acetyloxy-3-hydroxypropyl] (1R,2S,4aS,4bS,10aS)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)29-15-18(14-26)30-17(2)27/h10,16,18,20-21,26H,7-9,11-15H2,1-6H3/t16-,18-,20+,21-,24-,25-/m0/s1 |
| InChI Key | SNAPRBPUTMWLTO-MYNLOJQDSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 115712-99-7 |
| [(2S)-2-acetyloxy-3-hydroxypropyl] (1R,2S,4aS,4bS,10aS)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1H-phenanthrene-1-carboxylate |
| 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-2,4a,8,8,10a-pentamethyl-, 2-(acetyloxy)-3-hydroxypropyl ester, (1alpha(S*),2beta,4aalpha,4bbeta,10aalpha)-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.5280 | 52.80% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8420 | 84.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8256 | 82.56% |
| OATP1B3 inhibitior | - | 0.2842 | 28.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5526 | 55.26% |
| BSEP inhibitior | + | 0.8063 | 80.63% |
| P-glycoprotein inhibitior | + | 0.6264 | 62.64% |
| P-glycoprotein substrate | - | 0.7102 | 71.02% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7525 | 75.25% |
| CYP2C9 inhibition | - | 0.7202 | 72.02% |
| CYP2C19 inhibition | - | 0.8337 | 83.37% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.8637 | 86.37% |
| CYP2C8 inhibition | + | 0.4672 | 46.72% |
| CYP inhibitory promiscuity | - | 0.8610 | 86.10% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5756 | 57.56% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.7942 | 79.42% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6246 | 62.46% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7926 | 79.26% |
| Acute Oral Toxicity (c) | III | 0.5610 | 56.10% |
| Estrogen receptor binding | + | 0.7569 | 75.69% |
| Androgen receptor binding | + | 0.6862 | 68.62% |
| Thyroid receptor binding | + | 0.6632 | 66.32% |
| Glucocorticoid receptor binding | + | 0.8069 | 80.69% |
| Aromatase binding | + | 0.7299 | 72.99% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7442 | 74.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 98.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.81% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.75% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.24% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.99% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.20% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.90% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.45% | 92.95% |
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 | 12088153 |
| LOTUS | LTS0274469 |
| wikiData | Q105256284 |