Stachartarin B
| Internal ID | a752c9a4-ac8d-4e27-ae9c-df8e7ee0ff40 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (3R,4aS,7R,7'S,8R,8'S,8aS)-7'-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-yl]-3,4'-dihydroxy-8'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta[g][1]benzofuran]-6'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H64O9/c1-23-10-12-31-42(3,4)33(51)14-16-44(31,7)46(23)20-27-29(49)18-25(22-48)35(39(27)55-46)37-38(53)26-19-30(50)28-21-47(56-40(28)36(26)41(37)54-9)24(2)11-13-32-43(5,6)34(52)15-17-45(32,47)8/h18-19,23-24,31-34,37,41,48-52H,10-17,20-22H2,1-9H3/t23-,24-,31+,32+,33-,34-,37-,41-,44+,45+,46-,47-/m1/s1 |
| InChI Key | MNXSMYRWPCDCOZ-FTBBBMSZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H64O9 |
| Molecular Weight | 773.00 g/mol |
| Exact Mass | 772.45503361 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 8.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| Bistachybotrysin E |
| AKOS040762588 |
| 2231761-98-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.8392 | 83.92% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8637 | 86.37% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9038 | 90.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | + | 0.7782 | 77.82% |
| P-glycoprotein substrate | - | 0.5435 | 54.35% |
| CYP3A4 substrate | + | 0.7103 | 71.03% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.7815 | 78.15% |
| CYP3A4 inhibition | + | 0.6493 | 64.93% |
| CYP2C9 inhibition | - | 0.6561 | 65.61% |
| CYP2C19 inhibition | - | 0.7767 | 77.67% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.6232 | 62.32% |
| CYP2C8 inhibition | + | 0.6150 | 61.50% |
| CYP inhibitory promiscuity | - | 0.7001 | 70.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5750 | 57.50% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.7961 | 79.61% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.5224 | 52.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7501 | 75.01% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.9053 | 90.53% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6164 | 61.64% |
| Acute Oral Toxicity (c) | II | 0.3841 | 38.41% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.7797 | 77.97% |
| Thyroid receptor binding | + | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | + | 0.6982 | 69.82% |
| PPAR gamma | + | 0.7230 | 72.30% |
| Honey bee toxicity | - | 0.7038 | 70.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 99.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.47% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.47% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.47% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.08% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.89% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.76% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.50% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
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 | 146683294 |
| LOTUS | LTS0152642 |
| wikiData | Q105168672 |