Strongylophorine-4
| Internal ID | 15a9f96e-55ee-4cbc-a694-93809c9e6f2c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 1-[(1R,2S,11S,14R,15R,19S,20R)-6-hydroxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-19-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1(CCCC2(C1CCC3(C2CCC4(C3CC5=C(O4)C=CC(=C5)O)C)C)C)C |
| SMILES (Isomeric) | CC(=O)[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@]4([C@H]3CC5=C(O4)C=CC(=C5)O)C)C)C)C |
| InChI | InChI=1S/C27H38O3/c1-17(28)24(2)11-6-12-25(3)21(24)9-13-26(4)22(25)10-14-27(5)23(26)16-18-15-19(29)7-8-20(18)30-27/h7-8,15,21-23,29H,6,9-14,16H2,1-5H3/t21-,22+,23-,24+,25-,26+,27-/m0/s1 |
| InChI Key | BNRLGSUWUGMYKJ-NPLGQECHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O3 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL476707 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.5518 | 55.18% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7614 | 76.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7947 | 79.47% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9450 | 94.50% |
| P-glycoprotein inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein substrate | - | 0.6429 | 64.29% |
| CYP3A4 substrate | + | 0.6856 | 68.56% |
| CYP2C9 substrate | - | 0.5586 | 55.86% |
| CYP2D6 substrate | + | 0.3839 | 38.39% |
| CYP3A4 inhibition | - | 0.8349 | 83.49% |
| CYP2C9 inhibition | - | 0.8541 | 85.41% |
| CYP2C19 inhibition | - | 0.8347 | 83.47% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | + | 0.5423 | 54.23% |
| CYP2C8 inhibition | + | 0.5878 | 58.78% |
| CYP inhibitory promiscuity | - | 0.9204 | 92.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.6309 | 63.09% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7516 | 75.16% |
| Micronuclear | - | 0.9541 | 95.41% |
| Hepatotoxicity | - | 0.6683 | 66.83% |
| skin sensitisation | - | 0.8620 | 86.20% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6552 | 65.52% |
| Acute Oral Toxicity (c) | III | 0.7575 | 75.75% |
| Estrogen receptor binding | + | 0.9191 | 91.91% |
| Androgen receptor binding | + | 0.7124 | 71.24% |
| Thyroid receptor binding | + | 0.7492 | 74.92% |
| Glucocorticoid receptor binding | + | 0.8463 | 84.63% |
| Aromatase binding | + | 0.8884 | 88.84% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.8977 | 89.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 98.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.48% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.90% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.86% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.94% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.24% | 89.05% |
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 | 44575521 |
| LOTUS | LTS0274840 |
| wikiData | Q104938978 |