Xylabisboein A
| Internal ID | 13446aa2-a573-4e21-9182-3c8b66010aee |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives |
| IUPAC Name | (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one |
| SMILES (Canonical) | CC12CCC3C(=CC4C5C3(CCCC5(C(=O)O4)C)C)C1OCC2 |
| SMILES (Isomeric) | C[C@]12CC[C@H]3C(=C[C@@H]4[C@@H]5[C@@]3(CCC[C@@]5(C(=O)O4)C)C)[C@H]1OCC2 |
| InChI | InChI=1S/C20H28O3/c1-18-8-5-13-12(16(18)22-10-9-18)11-14-15-19(13,2)6-4-7-20(15,3)17(21)23-14/h11,13-16H,4-10H2,1-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1 |
| InChI Key | FDEWWBNPZIPEPY-GYNABYOXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one |
| (1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo(10.6.1.02,10.05,9.015,19)nonadec-10-en-14-one |
| RefChem:195390 |
| CHEBI:200103 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7580 | 75.80% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7702 | 77.02% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9823 | 98.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6513 | 65.13% |
| P-glycoprotein inhibitior | - | 0.6233 | 62.33% |
| P-glycoprotein substrate | - | 0.8446 | 84.46% |
| CYP3A4 substrate | + | 0.6075 | 60.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8149 | 81.49% |
| CYP3A4 inhibition | - | 0.7569 | 75.69% |
| CYP2C9 inhibition | - | 0.9227 | 92.27% |
| CYP2C19 inhibition | - | 0.8046 | 80.46% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.6645 | 66.45% |
| CYP2C8 inhibition | - | 0.7940 | 79.40% |
| CYP inhibitory promiscuity | - | 0.8380 | 83.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4761 | 47.61% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9697 | 96.97% |
| Skin irritation | - | 0.5702 | 57.02% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6035 | 60.35% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7732 | 77.32% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4757 | 47.57% |
| Acute Oral Toxicity (c) | III | 0.6371 | 63.71% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | + | 0.5456 | 54.56% |
| Thyroid receptor binding | + | 0.5805 | 58.05% |
| Glucocorticoid receptor binding | + | 0.7877 | 78.77% |
| Aromatase binding | + | 0.5275 | 52.75% |
| PPAR gamma | + | 0.5423 | 54.23% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.57% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.07% | 91.11% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.04% | 80.96% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.56% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.14% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.54% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.02% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.62% | 85.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.21% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.07% | 98.95% |
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 | 132604961 |
| LOTUS | LTS0018343 |
| wikiData | Q75069218 |