7-methoxyshearinine P
| Internal ID | 0b891bfc-28a0-4a29-a3d3-32385ea25c7a |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,19S,22S,26R,28S,31R)-22-hydroxy-26-(2-hydroxypropan-2-yl)-28-methoxy-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.04,16.06,14.07,12.022,31.023,28]hentriaconta-4(16),5,7(12),14,23-pentaene-2,17,25-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H49NO8/c1-32(2)19-24-22-17-26-23(14-20(22)15-25(24)34(5,6)47-32)27(40)16-21-10-11-37(44)29-18-28(41)30(33(3,4)43)46-38(29,45-9)13-12-35(37,7)36(21,8)31(42)39-26/h14,17-18,21,30,43-44H,10-13,15-16,19H2,1-9H3,(H,39,42)/t21-,30-,35+,36+,37+,38-/m0/s1 |
| InChI Key | DZQLXOZYLFXGEK-OVMHHYBGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H49NO8 |
| Molecular Weight | 647.80 g/mol |
| Exact Mass | 647.34581752 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL4548977 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.8093 | 80.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6718 | 67.18% |
| OATP2B1 inhibitior | - | 0.7093 | 70.93% |
| OATP1B1 inhibitior | + | 0.8383 | 83.83% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7393 | 73.93% |
| BSEP inhibitior | + | 0.9920 | 99.20% |
| P-glycoprotein inhibitior | + | 0.7741 | 77.41% |
| P-glycoprotein substrate | + | 0.7376 | 73.76% |
| CYP3A4 substrate | + | 0.7312 | 73.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.7381 | 73.81% |
| CYP2C19 inhibition | - | 0.7435 | 74.35% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.5938 | 59.38% |
| CYP2C8 inhibition | + | 0.7509 | 75.09% |
| CYP inhibitory promiscuity | - | 0.8290 | 82.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4455 | 44.55% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.7262 | 72.62% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6342 | 63.42% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6411 | 64.11% |
| Acute Oral Toxicity (c) | III | 0.4650 | 46.50% |
| Estrogen receptor binding | + | 0.7741 | 77.41% |
| Androgen receptor binding | + | 0.7491 | 74.91% |
| Thyroid receptor binding | + | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | + | 0.7359 | 73.59% |
| PPAR gamma | + | 0.6976 | 69.76% |
| Honey bee toxicity | - | 0.6571 | 65.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 99.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.78% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.33% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.58% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.33% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.15% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.92% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.00% | 99.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.31% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.07% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.92% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.80% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.79% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.83% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.69% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.12% | 92.88% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 84.80% | 93.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.78% | 97.28% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.25% | 98.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.52% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.20% | 97.79% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.89% | 86.67% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.48% | 95.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.43% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.00% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145721027 |
| LOTUS | LTS0006171 |
| wikiData | Q105104697 |