Sinulobatin B
| Internal ID | 7506cb1a-7539-4557-9cab-dfa3ea8ee79e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | (1R,3S,3aS,6R,9aS)-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-3,3a,4,5,6,7,8,9a-octahydro-1H-phenalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O/c1-11(2)10-17-18-13(4)7-8-15-12(3)6-9-16(19(15)18)14(5)20(17)21/h10,12,14,16-18H,4,6-9H2,1-3,5H3/t12-,14+,16+,17-,18-/m1/s1 |
| InChI Key | CLCADWBFWGLAJS-QGULPLLQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| SCHEMBL999939 |
| LMPR0104410002 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8820 | 88.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5077 | 50.77% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.8899 | 88.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5640 | 56.40% |
| P-glycoprotein inhibitior | - | 0.6693 | 66.93% |
| P-glycoprotein substrate | - | 0.8936 | 89.36% |
| CYP3A4 substrate | + | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7529 | 75.29% |
| CYP3A4 inhibition | - | 0.9130 | 91.30% |
| CYP2C9 inhibition | - | 0.6581 | 65.81% |
| CYP2C19 inhibition | - | 0.5207 | 52.07% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.5396 | 53.96% |
| CYP2C8 inhibition | - | 0.7884 | 78.84% |
| CYP inhibitory promiscuity | - | 0.6554 | 65.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5324 | 53.24% |
| Eye corrosion | - | 0.9573 | 95.73% |
| Eye irritation | - | 0.7739 | 77.39% |
| Skin irritation | - | 0.5143 | 51.43% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6009 | 60.09% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | + | 0.8360 | 83.60% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.6454 | 64.54% |
| Estrogen receptor binding | - | 0.7557 | 75.57% |
| Androgen receptor binding | + | 0.5514 | 55.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5476 | 54.76% |
| Aromatase binding | - | 0.7485 | 74.85% |
| PPAR gamma | - | 0.6384 | 63.84% |
| Honey bee toxicity | - | 0.7519 | 75.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 93.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.27% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.72% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.58% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.48% | 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 | 10424032 |
| LOTUS | LTS0013771 |
| wikiData | Q104963192 |