Rhodocorane C
| Internal ID | 60f00e5e-65bb-49d0-b7a3-7a8627c7e68d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-6,9,10-trione |
| SMILES (Canonical) | CC1CCC(C12C(=O)C=C(C(=O)C2=O)C)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@]12C(=O)C=C(C(=O)C2=O)C)C(C)C |
| InChI | InChI=1S/C15H20O3/c1-8(2)11-6-5-10(4)15(11)12(16)7-9(3)13(17)14(15)18/h7-8,10-11H,5-6H2,1-4H3/t10-,11-,15+/m1/s1 |
| InChI Key | AFVDYMFHZHCPNX-HFAKWTLXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.7921 | 79.21% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6391 | 63.91% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9033 | 90.33% |
| P-glycoprotein inhibitior | - | 0.8731 | 87.31% |
| P-glycoprotein substrate | - | 0.8526 | 85.26% |
| CYP3A4 substrate | - | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.9220 | 92.20% |
| CYP2C9 inhibition | - | 0.7624 | 76.24% |
| CYP2C19 inhibition | - | 0.8241 | 82.41% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.6894 | 68.94% |
| CYP2C8 inhibition | - | 0.9749 | 97.49% |
| CYP inhibitory promiscuity | - | 0.8594 | 85.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8823 | 88.23% |
| Carcinogenicity (trinary) | Non-required | 0.4613 | 46.13% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | + | 0.6543 | 65.43% |
| Skin corrosion | - | 0.8884 | 88.84% |
| Ames mutagenesis | - | 0.6544 | 65.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4111 | 41.11% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | + | 0.7907 | 79.07% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.6311 | 63.11% |
| Estrogen receptor binding | - | 0.6339 | 63.39% |
| Androgen receptor binding | - | 0.5326 | 53.26% |
| Thyroid receptor binding | + | 0.6394 | 63.94% |
| Glucocorticoid receptor binding | - | 0.7383 | 73.83% |
| Aromatase binding | - | 0.8931 | 89.31% |
| PPAR gamma | - | 0.6319 | 63.19% |
| Honey bee toxicity | - | 0.7886 | 78.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9637 | 96.37% |
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 | 94.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.33% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.14% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.05% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.36% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.13% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.90% | 90.71% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.84% | 93.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.29% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.44% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.48% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.71% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
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 | 146683192 |
| LOTUS | LTS0092306 |
| wikiData | Q104911574 |