Strongylophorin 2
| Internal ID | 1a68f5dc-5904-42ba-b4bf-3cbf0044845a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (1S,2S,5S,14S,15R,18R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-21,27H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1 |
| InChI Key | HFVKLEZASUROTL-VRRJBYJJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H34O4 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL467615 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | + | 0.5357 | 53.57% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8662 | 86.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8839 | 88.39% |
| P-glycoprotein inhibitior | + | 0.6190 | 61.90% |
| P-glycoprotein substrate | - | 0.6282 | 62.82% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | + | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.6974 | 69.74% |
| CYP3A4 inhibition | - | 0.7912 | 79.12% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | + | 0.5673 | 56.73% |
| CYP2C8 inhibition | + | 0.6432 | 64.32% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | - | 0.7130 | 71.30% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7212 | 72.12% |
| Micronuclear | - | 0.8841 | 88.41% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | - | 0.9175 | 91.75% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4693 | 46.93% |
| Acute Oral Toxicity (c) | III | 0.5823 | 58.23% |
| Estrogen receptor binding | + | 0.9433 | 94.33% |
| Androgen receptor binding | + | 0.7050 | 70.50% |
| Thyroid receptor binding | + | 0.7136 | 71.36% |
| Glucocorticoid receptor binding | + | 0.8804 | 88.04% |
| Aromatase binding | + | 0.9060 | 90.60% |
| PPAR gamma | + | 0.5815 | 58.15% |
| Honey bee toxicity | - | 0.8750 | 87.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 | 99.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.90% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.88% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.50% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.06% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.69% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.50% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.91% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14564362 |
| LOTUS | LTS0260743 |
| wikiData | Q105027574 |