Torrubiellin A
| Internal ID | 36201522-7489-46cf-b0ac-20b02713072e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (1S,17S,29R)-5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,21,23(28),24,26-undecaene-7,14,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H20O8/c1-11-7-14-22(18(33)8-11)28(37)25-17(32)6-5-15-20-12(10-30(15,25)29(14)38)9-19(34)23-24(20)26(35)13-3-2-4-16(31)21(13)27(23)36/h2-9,15,29,31,33-34,37-38H,10H2,1H3/t15-,29+,30-/m0/s1 |
| InChI Key | PJYUJLPOYGUINZ-UNLKTBDBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H20O8 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.6629 | 66.29% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8449 | 84.49% |
| OATP2B1 inhibitior | + | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | + | 0.7607 | 76.07% |
| P-glycoprotein inhibitior | - | 0.6071 | 60.71% |
| P-glycoprotein substrate | + | 0.5749 | 57.49% |
| CYP3A4 substrate | + | 0.6839 | 68.39% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.8045 | 80.45% |
| CYP2C9 inhibition | + | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.5119 | 51.19% |
| CYP2D6 inhibition | - | 0.7409 | 74.09% |
| CYP1A2 inhibition | + | 0.8095 | 80.95% |
| CYP2C8 inhibition | + | 0.4867 | 48.67% |
| CYP inhibitory promiscuity | + | 0.6962 | 69.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8954 | 89.54% |
| Carcinogenicity (trinary) | Non-required | 0.4931 | 49.31% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8646 | 86.46% |
| Skin irritation | - | 0.6034 | 60.34% |
| Skin corrosion | - | 0.8972 | 89.72% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6956 | 69.56% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.6882 | 68.82% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.3972 | 39.72% |
| Estrogen receptor binding | + | 0.7288 | 72.88% |
| Androgen receptor binding | + | 0.7392 | 73.92% |
| Thyroid receptor binding | - | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | - | 0.5981 | 59.81% |
| PPAR gamma | + | 0.7349 | 73.49% |
| Honey bee toxicity | - | 0.7824 | 78.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.04% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.31% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.91% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.91% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.58% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.76% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.43% | 93.40% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.80% | 91.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.46% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.89% | 99.15% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.69% | 96.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.93% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.66% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.37% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.19% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.47% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.30% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.83% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.82% | 91.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.41% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.77% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.22% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.20% | 85.11% |
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 | 71514049 |
| LOTUS | LTS0054791 |
| wikiData | Q77560076 |