Botrysphin B
| Internal ID | 65ae4acb-6847-4b1d-927c-3167ef06a8d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2R,4bS,8aS)-2-ethenyl-1-hydroxy-2,4b,8,8-tetramethyl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3=C2C(=O)CC(C3O)(C)C=C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CCC3=C2C(=O)C[C@]([C@@H]3O)(C)C=C)(C)C |
| InChI | InChI=1S/C20H30O2/c1-6-19(4)12-14(21)16-13(17(19)22)8-9-15-18(2,3)10-7-11-20(15,16)5/h6,15,17,22H,1,7-12H2,2-5H3/t15-,17+,19-,20-/m0/s1 |
| InChI Key | KAMYJAIOJODGLO-RKOGWWSCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL4209647 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7499 | 74.99% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7803 | 78.03% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.8650 | 86.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4714 | 47.14% |
| P-glycoprotein inhibitior | - | 0.7794 | 77.94% |
| P-glycoprotein substrate | - | 0.9084 | 90.84% |
| CYP3A4 substrate | + | 0.6249 | 62.49% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7646 | 76.46% |
| CYP2C9 inhibition | - | 0.7754 | 77.54% |
| CYP2C19 inhibition | - | 0.5364 | 53.64% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.7960 | 79.60% |
| CYP2C8 inhibition | - | 0.6973 | 69.73% |
| CYP inhibitory promiscuity | - | 0.8527 | 85.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8562 | 85.62% |
| Skin irritation | + | 0.5788 | 57.88% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5834 | 58.34% |
| skin sensitisation | + | 0.5993 | 59.93% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5749 | 57.49% |
| Acute Oral Toxicity (c) | III | 0.8693 | 86.93% |
| Estrogen receptor binding | - | 0.5682 | 56.82% |
| Androgen receptor binding | + | 0.5230 | 52.30% |
| Thyroid receptor binding | + | 0.5633 | 56.33% |
| Glucocorticoid receptor binding | + | 0.6223 | 62.23% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | - | 0.6393 | 63.93% |
| Honey bee toxicity | - | 0.8427 | 84.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 93.89% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.75% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.10% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.57% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.18% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.57% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.42% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.99% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.91% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.02% | 96.09% |
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 | 132487895 |
| LOTUS | LTS0134628 |
| wikiData | Q105137918 |