Asporyzin B
| Internal ID | 16664c98-8200-4097-afe3-9f27c0aa32ab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1S,2S,5S,7R,9S,10R,13S)-15-hydroxy-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,22.016,21]tricosa-16,18,20-trien-23-one |
| SMILES (Canonical) | CC(=CC1CC2(C3CCC4CC5(C6=CC=CC=C6N5C(=O)C4(C3(CCC2O1)C)C)O)C)C |
| SMILES (Isomeric) | CC(=C[C@H]1C[C@]2([C@@H]3CC[C@H]4CC5(C6=CC=CC=C6N5C(=O)[C@@]4([C@]3(CC[C@@H]2O1)C)C)O)C)C |
| InChI | InChI=1S/C28H37NO3/c1-17(2)14-19-16-25(3)22-11-10-18-15-28(31)20-8-6-7-9-21(20)29(28)24(30)27(18,5)26(22,4)13-12-23(25)32-19/h6-9,14,18-19,22-23,31H,10-13,15-16H2,1-5H3/t18-,19-,22-,23-,25-,26-,27+,28?/m0/s1 |
| InChI Key | SPCHXPAJDYUPBJ-QFRRQRMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37NO3 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.6101 | 61.01% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9898 | 98.98% |
| P-glycoprotein inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein substrate | - | 0.6578 | 65.78% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.8133 | 81.33% |
| CYP2D6 substrate | - | 0.7938 | 79.38% |
| CYP3A4 inhibition | - | 0.6378 | 63.78% |
| CYP2C9 inhibition | - | 0.7255 | 72.55% |
| CYP2C19 inhibition | - | 0.5618 | 56.18% |
| CYP2D6 inhibition | - | 0.8282 | 82.82% |
| CYP1A2 inhibition | - | 0.5961 | 59.61% |
| CYP2C8 inhibition | - | 0.6694 | 66.94% |
| CYP inhibitory promiscuity | - | 0.7874 | 78.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4887 | 48.87% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | - | 0.7605 | 76.05% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8610 | 86.10% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5958 | 59.58% |
| skin sensitisation | - | 0.8141 | 81.41% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5373 | 53.73% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.9052 | 90.52% |
| Androgen receptor binding | + | 0.6805 | 68.05% |
| Thyroid receptor binding | + | 0.7360 | 73.60% |
| Glucocorticoid receptor binding | + | 0.8067 | 80.67% |
| Aromatase binding | + | 0.8594 | 85.94% |
| PPAR gamma | + | 0.6002 | 60.02% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 | 96.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.40% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.86% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.31% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.66% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.32% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.57% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
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 | 139587127 |
| LOTUS | LTS0220883 |
| wikiData | Q77521881 |