Chevalone F
| Internal ID | 770192e7-267b-4569-9995-426ece2eb658 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,2S,11S,14R,15R,20R)-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-diene-5,18-dione |
| SMILES (Canonical) | CC1=CC(=O)C2=C(O1)OC3(CCC4C5(CCC(=O)C(C5CCC4(C3C2)C)(C)C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(O1)O[C@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@H]3C2)C)(C)C)C)C |
| InChI | InChI=1S/C26H36O4/c1-15-13-17(27)16-14-20-25(5)10-7-18-23(2,3)21(28)9-11-24(18,4)19(25)8-12-26(20,6)30-22(16)29-15/h13,18-20H,7-12,14H2,1-6H3/t18-,19+,20-,24-,25+,26-/m0/s1 |
| InChI Key | QTXCTSXJSCIHGH-MXUYRIHUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.5755 | 57.55% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8023 | 80.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | + | 0.6883 | 68.83% |
| P-glycoprotein substrate | - | 0.7465 | 74.65% |
| CYP3A4 substrate | + | 0.6375 | 63.75% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | - | 0.8527 | 85.27% |
| CYP2C19 inhibition | - | 0.8518 | 85.18% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.5386 | 53.86% |
| CYP2C8 inhibition | - | 0.6097 | 60.97% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7200 | 72.00% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.8884 | 88.84% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8609 | 86.09% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5929 | 59.29% |
| Acute Oral Toxicity (c) | III | 0.5448 | 54.48% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.6410 | 64.10% |
| Thyroid receptor binding | + | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.8595 | 85.95% |
| Aromatase binding | + | 0.8416 | 84.16% |
| PPAR gamma | + | 0.6738 | 67.38% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.33% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.08% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.49% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.64% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.41% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.05% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.45% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.84% | 90.71% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.94% | 88.84% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.76% | 93.04% |
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 | 146683445 |
| LOTUS | LTS0139201 |
| wikiData | Q105227967 |