Rishirilide A
| Internal ID | f50c942e-2dd9-4759-9866-185143e097a6 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | (1S,12S,13R,16S)-2,4,13,16-tetrahydroxy-12-methyl-16-(3-methylbutyl)-15-oxatetracyclo[11.2.1.01,10.03,8]hexadeca-3(8),4,6,9-tetraene-11,14-dione |
| SMILES (Canonical) | CC1C(=O)C2=CC3=C(C(C24C(C1(C(=O)O4)O)(CCC(C)C)O)O)C(=CC=C3)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)C2=CC3=C(C([C@]24[C@@]([C@]1(C(=O)O4)O)(CCC(C)C)O)O)C(=CC=C3)O |
| InChI | InChI=1S/C21H24O7/c1-10(2)7-8-19(26)20(27)11(3)16(23)13-9-12-5-4-6-14(22)15(12)17(24)21(13,19)28-18(20)25/h4-6,9-11,17,22,24,26-27H,7-8H2,1-3H3/t11-,17?,19+,20+,21+/m1/s1 |
| InChI Key | YKZYUGMAWQCYJT-VRLCIXGHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| DTXSID80918492 |
| (3R,4S,11aS,12S)-3,10,11,12-Tetrahydroxy-4-methyl-12-(3-methylbutyl)-3,4-dihydro-2H-3,11a-methanonaphtho[2,3-b]oxepine-2,5(11H)-dione |
| 2H-3,11a-Methanonaphth(2,3-b)oxepin-2,5(11H)-dione, 3,4-dihydro-3,10,11,12-tetrahydroxy-4-methyl-12-(3-methylbutyl)-, (3alpha,4alpha,10beta,11abeta,12S*)-(-)- |
| 3,10,11,12-Tetrahydroxy-4-methyl-12-(3-methylbutyl)-3,4-dihydro-2H-3,11a-methanonaphtho[2,3-b]oxepine-2,5(11H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.5481 | 54.81% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6294 | 62.94% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.8587 | 85.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4649 | 46.49% |
| P-glycoprotein inhibitior | - | 0.7880 | 78.80% |
| P-glycoprotein substrate | + | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.6395 | 63.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8632 | 86.32% |
| CYP3A4 inhibition | - | 0.6473 | 64.73% |
| CYP2C9 inhibition | + | 0.5353 | 53.53% |
| CYP2C19 inhibition | - | 0.6083 | 60.83% |
| CYP2D6 inhibition | - | 0.8702 | 87.02% |
| CYP1A2 inhibition | + | 0.5420 | 54.20% |
| CYP2C8 inhibition | - | 0.7942 | 79.42% |
| CYP inhibitory promiscuity | - | 0.7302 | 73.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5041 | 50.41% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.6016 | 60.16% |
| Skin corrosion | - | 0.8870 | 88.70% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6355 | 63.55% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.7856 | 78.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8089 | 80.89% |
| Acute Oral Toxicity (c) | III | 0.3559 | 35.59% |
| Estrogen receptor binding | + | 0.6785 | 67.85% |
| Androgen receptor binding | + | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | + | 0.7990 | 79.90% |
| Aromatase binding | + | 0.7339 | 73.39% |
| PPAR gamma | - | 0.5145 | 51.45% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.98% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.50% | 95.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.61% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.74% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.19% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.28% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.55% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.51% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.20% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.32% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.08% | 90.17% |
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 | 146411 |
| LOTUS | LTS0240615 |
| wikiData | Q82890608 |