Rhabdastin B
| Internal ID | 05c4dd65-9fbf-4744-8aaa-5dc43d5d34be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | methyl (2Z)-2-[(3aS,5aR,7S,9aR,9bS)-7-hydroxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]propanoate |
| SMILES (Canonical) | CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)O)C)C)C(=O)OC |
| SMILES (Isomeric) | C/C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)/C(=O)OC |
| InChI | InChI=1S/C21H32O4/c1-12(18(24)25-6)17-13(22)11-15-20(4)10-8-16(23)19(2,3)14(20)7-9-21(15,17)5/h14-16,23H,7-11H2,1-6H3/b17-12+/t14-,15-,16-,20-,21-/m0/s1 |
| InChI Key | VNXKABQAPWEWOU-FOOXWOSUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL1224662 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7360 | 73.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8724 | 87.24% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | - | 0.3815 | 38.15% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6353 | 63.53% |
| BSEP inhibitior | + | 0.8325 | 83.25% |
| P-glycoprotein inhibitior | - | 0.5409 | 54.09% |
| P-glycoprotein substrate | - | 0.8507 | 85.07% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9017 | 90.17% |
| CYP3A4 inhibition | - | 0.7954 | 79.54% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.8236 | 82.36% |
| CYP2C8 inhibition | - | 0.8693 | 86.93% |
| CYP inhibitory promiscuity | - | 0.9290 | 92.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6660 | 66.60% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.8060 | 80.60% |
| Skin irritation | + | 0.6134 | 61.34% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6951 | 69.51% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | - | 0.6836 | 68.36% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.5158 | 51.58% |
| Estrogen receptor binding | + | 0.7726 | 77.26% |
| Androgen receptor binding | - | 0.5303 | 53.03% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | + | 0.8236 | 82.36% |
| Aromatase binding | + | 0.7226 | 72.26% |
| PPAR gamma | + | 0.6172 | 61.72% |
| Honey bee toxicity | - | 0.7315 | 73.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 95.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.76% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.58% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.20% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.25% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.67% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.54% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.02% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.51% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.32% | 85.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.91% | 98.99% |
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 | 46938848 |
| LOTUS | LTS0170617 |
| wikiData | Q105290017 |