Rubrolone
| Internal ID | 04e43d67-4dbb-4b01-994c-d4020d07c923 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (15S,16R,17S,18R,20R)-2,15,16,17-tetrahydroxy-6,18-dimethyl-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H23NO8/c1-4-5-12-15-10(6-8(2)24-12)14-11(18(15)27)7-13(25)16-20(19(14)28)32-22-23(16,30)21(29)17(26)9(3)31-22/h6-7,9,17,21-22,26,28-30H,4-5H2,1-3H3/t9-,17-,21-,22-,23+/m1/s1 |
| InChI Key | FSBWLHLWIYLPKF-VLFXKYBSSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C23H23NO8 |
| Molecular Weight | 441.40 g/mol |
| Exact Mass | 441.14236669 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 2H-Pyrano(3'',2'':4',5')furo(3',2':6,7)azuleno(2,1-c)pyridine-7,12-dione, 3,4,4a,13a-tetrahydro-3,4,4a,5-tetrahydroxy-2,10-dimethyl-8-propyl-, (2R-(2alpha,3alpha,4alpha,4abeta,13abeta))- |
| 65445-21-8 |
| Rubrolone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7676 | 76.76% |
| Caco-2 | - | 0.7395 | 73.95% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5479 | 54.79% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6273 | 62.73% |
| P-glycoprotein inhibitior | - | 0.6876 | 68.76% |
| P-glycoprotein substrate | + | 0.5774 | 57.74% |
| CYP3A4 substrate | + | 0.6588 | 65.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.7621 | 76.21% |
| CYP2C19 inhibition | - | 0.7302 | 73.02% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | + | 0.5129 | 51.29% |
| CYP2C8 inhibition | + | 0.4546 | 45.46% |
| CYP inhibitory promiscuity | - | 0.7596 | 75.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5236 | 52.36% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7217 | 72.17% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8237 | 82.37% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6995 | 69.95% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.8321 | 83.21% |
| Androgen receptor binding | + | 0.5903 | 59.03% |
| Thyroid receptor binding | - | 0.5189 | 51.89% |
| Glucocorticoid receptor binding | + | 0.8536 | 85.36% |
| Aromatase binding | + | 0.7871 | 78.71% |
| PPAR gamma | + | 0.7516 | 75.16% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5432 | 54.32% |
| Fish aquatic toxicity | + | 0.8963 | 89.63% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.48% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.96% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.42% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.86% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.89% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.25% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.34% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.74% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.34% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.32% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.85% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.81% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.79% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.79% | 91.49% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.73% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.10% | 94.42% |
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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| PubChem | 139589131 |
| LOTUS | LTS0151068 |
| wikiData | Q105000563 |