Phyllostictone D
| Internal ID | 300d1e3a-9450-47a3-b466-61aaaa104bb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,7R,8S,12R)-7-[(Z)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-12(5-6-17(23)20(2,3)25)13-7-8-21(4)15(13)9-14-18(28-21)16-10-22(26,11-27-16)19(14)24/h5,13,15-17,23,25-26H,6-11H2,1-4H3/b12-5-/t13-,15-,16-,17?,21+,22+/m0/s1 |
| InChI Key | GDJYEQRFZQJYAF-XEOHOTKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | - | 0.5210 | 52.10% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8422 | 84.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6167 | 61.67% |
| P-glycoprotein inhibitior | - | 0.7615 | 76.15% |
| P-glycoprotein substrate | - | 0.5107 | 51.07% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.8797 | 87.97% |
| CYP2C9 inhibition | - | 0.8015 | 80.15% |
| CYP2C19 inhibition | - | 0.8742 | 87.42% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8326 | 83.26% |
| CYP2C8 inhibition | + | 0.4776 | 47.76% |
| CYP inhibitory promiscuity | - | 0.9450 | 94.50% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5153 | 51.53% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | + | 0.5610 | 56.10% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6344 | 63.44% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5671 | 56.71% |
| Acute Oral Toxicity (c) | III | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.7774 | 77.74% |
| Androgen receptor binding | + | 0.5879 | 58.79% |
| Thyroid receptor binding | + | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | + | 0.8121 | 81.21% |
| Aromatase binding | + | 0.5502 | 55.02% |
| PPAR gamma | - | 0.5317 | 53.17% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 96.83% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.98% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.56% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.15% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.72% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.44% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.07% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.92% | 97.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.60% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.88% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.46% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.62% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.61% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682237 |
| LOTUS | LTS0100972 |
| wikiData | Q105006746 |