Rubiginone I
| Internal ID | a15d51f3-6d15-465c-a7c7-d02c7e94ee81 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | [(4S,5R,6R)-4,11-dihydroxy-13-methoxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaen-6-yl] acetate |
| SMILES (Canonical) | CC1C(C(=O)C2=C(C1OC(=O)C)C=CC34C2(O3)C(=O)C5=C(C4O)C(=CC=C5)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)C2=C([C@@H]1OC(=O)C)C=CC34C2(O3)C(=O)C5=C(C4O)C(=CC=C5)OC)O |
| InChI | InChI=1S/C22H20O8/c1-9-16(24)17(25)15-12(18(9)29-10(2)23)7-8-21-20(27)14-11(5-4-6-13(14)28-3)19(26)22(15,21)30-21/h4-9,16,18,20,24,27H,1-3H3/t9-,16+,18-,20?,21?,22?/m1/s1 |
| InChI Key | NONBUEJWSJNYAK-GHCOXSAKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O8 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL30579599 |
| CHEBI:215065 |
| [(4S,5R,6R)-4,11-dihydroxy-13-methoxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaen-6-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.6194 | 61.94% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9037 | 90.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7103 | 71.03% |
| P-glycoprotein inhibitior | + | 0.5894 | 58.94% |
| P-glycoprotein substrate | + | 0.6198 | 61.98% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8206 | 82.06% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.6796 | 67.96% |
| CYP2D6 inhibition | - | 0.8922 | 89.22% |
| CYP1A2 inhibition | - | 0.7873 | 78.73% |
| CYP2C8 inhibition | + | 0.5760 | 57.60% |
| CYP inhibitory promiscuity | - | 0.6313 | 63.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9404 | 94.04% |
| Carcinogenicity (trinary) | Danger | 0.4888 | 48.88% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.6653 | 66.53% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7022 | 70.22% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5128 | 51.28% |
| skin sensitisation | - | 0.7630 | 76.30% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5346 | 53.46% |
| Acute Oral Toxicity (c) | III | 0.3862 | 38.62% |
| Estrogen receptor binding | + | 0.7285 | 72.85% |
| Androgen receptor binding | + | 0.6984 | 69.84% |
| Thyroid receptor binding | + | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | + | 0.7652 | 76.52% |
| Aromatase binding | - | 0.5121 | 51.21% |
| PPAR gamma | + | 0.5896 | 58.96% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.80% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.27% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.41% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.26% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.07% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.50% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.09% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.10% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10319461 |
| LOTUS | LTS0170485 |
| wikiData | Q105182657 |