Anastomosacetal B
| Internal ID | 9d0be113-7750-4e32-86b5-c446b0d75571 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-17-[(2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O4/c1-16(2)23-8-7-22(24(29)31-23)27(30)14-11-21-19-6-5-17-15-18(28)9-12-25(17,3)20(19)10-13-26(21,27)4/h9,12,16-17,19-24,29-30H,5-8,10-11,13-15H2,1-4H3/t17-,19+,20-,21-,22-,23+,24+,25-,26-,27-/m0/s1 |
| InChI Key | VUEPULOAVQLJOL-XPWOJOHSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL466990 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.6192 | 61.92% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | - | 0.7286 | 72.86% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.8888 | 88.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8358 | 83.58% |
| BSEP inhibitior | + | 0.8254 | 82.54% |
| P-glycoprotein inhibitior | - | 0.5766 | 57.66% |
| P-glycoprotein substrate | - | 0.6013 | 60.13% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.6999 | 69.99% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.9063 | 90.63% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | - | 0.8344 | 83.44% |
| CYP2C8 inhibition | - | 0.7303 | 73.03% |
| CYP inhibitory promiscuity | - | 0.9408 | 94.08% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9679 | 96.79% |
| Skin irritation | + | 0.5185 | 51.85% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.7640 | 76.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3746 | 37.46% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5748 | 57.48% |
| skin sensitisation | - | 0.8202 | 82.02% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6587 | 65.87% |
| Acute Oral Toxicity (c) | I | 0.7197 | 71.97% |
| Estrogen receptor binding | + | 0.8417 | 84.17% |
| Androgen receptor binding | + | 0.8171 | 81.71% |
| Thyroid receptor binding | + | 0.5952 | 59.52% |
| Glucocorticoid receptor binding | + | 0.7778 | 77.78% |
| Aromatase binding | + | 0.7480 | 74.80% |
| PPAR gamma | + | 0.5774 | 57.74% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9785 | 97.85% |
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 | 95.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.38% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.61% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.54% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.62% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.77% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.55% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.88% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.23% | 97.14% |
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 | 21585484 |
| LOTUS | LTS0231303 |
| wikiData | Q105297177 |