Rishirilide B
| Internal ID | c1c4eae2-6454-4ccb-b468-dacab9c886de |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | (1R,2R,3R)-1,2,8-trihydroxy-3-methyl-1-(3-methylbutyl)-4-oxo-3H-anthracene-2-carboxylic acid |
| SMILES (Canonical) | CC1C(=O)C2=C(C=C3C(=C2)C=CC=C3O)C(C1(C(=O)O)O)(CCC(C)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)C2=C(C=C3C(=C2)C=CC=C3O)[C@@]([C@]1(C(=O)O)O)(CCC(C)C)O |
| InChI | InChI=1S/C21H24O6/c1-11(2)7-8-20(26)16-10-14-13(5-4-6-17(14)22)9-15(16)18(23)12(3)21(20,27)19(24)25/h4-6,9-12,22,26-27H,7-8H2,1-3H3,(H,24,25)/t12-,20+,21-/m0/s1 |
| InChI Key | QUASHMJEJFFXLB-QDEDPJFRSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| orb1992636 |
| DTXSID301108030 |
| BDBM50366668 |
| AKOS040734074 |
| 322728-38-1 |
| rel-(1R,2R,3R)-1,2,3,4-Tetrahydro-1,2,8-trihydroxy-3-methyl-1-(3-methylbutyl)-4-oxo-2-anthracenecarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9440 | 94.40% |
| Caco-2 | + | 0.5100 | 51.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6754 | 67.54% |
| OATP2B1 inhibitior | + | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.8605 | 86.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6604 | 66.04% |
| P-glycoprotein inhibitior | - | 0.8410 | 84.10% |
| P-glycoprotein substrate | + | 0.6170 | 61.70% |
| CYP3A4 substrate | + | 0.5910 | 59.10% |
| CYP2C9 substrate | - | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.5535 | 55.35% |
| CYP2C8 inhibition | - | 0.7497 | 74.97% |
| CYP inhibitory promiscuity | - | 0.9633 | 96.33% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6736 | 67.36% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.6359 | 63.59% |
| Skin corrosion | - | 0.8885 | 88.85% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5404 | 54.04% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8136 | 81.36% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.6997 | 69.97% |
| Estrogen receptor binding | + | 0.7270 | 72.70% |
| Androgen receptor binding | + | 0.7187 | 71.87% |
| Thyroid receptor binding | + | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | + | 0.6823 | 68.23% |
| PPAR gamma | + | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 97.75% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 95.18% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.12% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.26% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.43% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.14% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.06% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.28% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.28% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.18% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.13% | 91.19% |
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 | 9976530 |
| LOTUS | LTS0104452 |
| wikiData | Q105228024 |