Stemphone C
| Internal ID | d14c5bec-34f9-4b18-827b-89f1ee6327c1 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [(E)-2-[3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-9-16(2)26(35-18(4)31)17(3)19-14-21(32)20-15-22-29(7)12-10-23(28(5,6)34)36-24(29)11-13-30(22,8)37-27(20)25(19)33/h9,14,17,22-24,26,34H,10-13,15H2,1-8H3/b16-9+ |
| InChI Key | PCVLRJLCHOQVIX-CXUHLZMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| SCHEMBL13142500 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | - | 0.6551 | 65.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8630 | 86.30% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | - | 0.5208 | 52.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5071 | 50.71% |
| BSEP inhibitior | + | 0.9727 | 97.27% |
| P-glycoprotein inhibitior | + | 0.8124 | 81.24% |
| P-glycoprotein substrate | - | 0.5093 | 50.93% |
| CYP3A4 substrate | + | 0.6990 | 69.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.7970 | 79.70% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.7234 | 72.34% |
| CYP2C8 inhibition | + | 0.5274 | 52.74% |
| CYP inhibitory promiscuity | - | 0.9554 | 95.54% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9353 | 93.53% |
| Skin irritation | + | 0.5140 | 51.40% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.5708 | 57.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6850 | 68.50% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5918 | 59.18% |
| skin sensitisation | - | 0.7896 | 78.96% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6327 | 63.27% |
| Acute Oral Toxicity (c) | IV | 0.4609 | 46.09% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | + | 0.6721 | 67.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7906 | 79.06% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.7479 | 74.79% |
| Honey bee toxicity | - | 0.8029 | 80.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.15% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.26% | 85.14% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.88% | 95.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.60% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.20% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.87% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.46% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.07% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.02% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.44% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.35% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.61% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.12% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.51% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.09% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.31% | 96.43% |
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 | 11699195 |
| LOTUS | LTS0139363 |
| wikiData | Q77484727 |