Strophasterol C
| Internal ID | 18d2c887-cabd-4768-938f-7aa94e0b2242 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | 7-[3-(2,3-dimethylbutanoyl)-2-methylcyclopentyl]-4,14-dihydroxy-7,11-dimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadec-5(10)-en-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O5/c1-14(2)15(3)22(30)18-7-8-19(16(18)4)26(5)11-10-20-21(24(26)32)23(31)25-28(33-25)13-17(29)9-12-27(20,28)6/h14-19,23,25,29,31H,7-13H2,1-6H3 |
| InChI Key | NSWXHQPUDADPEJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5178 | 51.78% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7521 | 75.21% |
| OATP2B1 inhibitior | - | 0.7103 | 71.03% |
| OATP1B1 inhibitior | + | 0.8342 | 83.42% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5885 | 58.85% |
| BSEP inhibitior | - | 0.4548 | 45.48% |
| P-glycoprotein inhibitior | - | 0.5147 | 51.47% |
| P-glycoprotein substrate | - | 0.5990 | 59.90% |
| CYP3A4 substrate | + | 0.7051 | 70.51% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.6480 | 64.80% |
| CYP2C9 inhibition | - | 0.6692 | 66.92% |
| CYP2C19 inhibition | - | 0.7482 | 74.82% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.7545 | 75.45% |
| CYP2C8 inhibition | + | 0.4622 | 46.22% |
| CYP inhibitory promiscuity | - | 0.9082 | 90.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.5184 | 51.84% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6274 | 62.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6127 | 61.27% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6346 | 63.46% |
| skin sensitisation | - | 0.7916 | 79.16% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7408 | 74.08% |
| Acute Oral Toxicity (c) | I | 0.4551 | 45.51% |
| Estrogen receptor binding | + | 0.7994 | 79.94% |
| Androgen receptor binding | + | 0.7536 | 75.36% |
| Thyroid receptor binding | + | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | + | 0.7534 | 75.34% |
| Aromatase binding | + | 0.5213 | 52.13% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7073 | 70.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 95.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.46% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.20% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.47% | 93.04% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.45% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.73% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.70% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.08% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.99% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.12% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.10% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.57% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.57% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.15% | 82.69% |
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 | 71490516 |
| LOTUS | LTS0031954 |
| wikiData | Q77420106 |