Chevalone B
| Internal ID | f35914d8-4492-4147-b215-54a990dad34d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),7-dien-18-yl] acetate |
| SMILES (Canonical) | CC1=CC2=C(CC3C4(CCC5C(C(CCC5(C4CCC3(O2)C)C)OC(=O)C)(C)C)C)C(=O)O1 |
| SMILES (Isomeric) | CC1=CC2=C(C[C@H]3[C@@]4(CC[C@@H]5[C@@]([C@H]4CC[C@@]3(O2)C)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C(=O)O1 |
| InChI | InChI=1S/C28H40O5/c1-16-14-19-18(24(30)31-16)15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-19/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1 |
| InChI Key | IRSLQXSSQAASGV-GPTGPEQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 1318025-75-0 |
| [(1R,2S,11S,14R,15R,18S,20R)-1,7,11,15,19,19-hexamethyl-5-oxo-6,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),7-dien-18-yl] acetate |
| (2S,4aR,4bR,6aS,12aS,12bR,14aR)-2-(acetyloxy)-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1,1,4a,6a,9,12b-hexamethyl-1H,11H-phenanthro[2,1-b]pyrano[3,4-e]pyran-11-one |
| AKOS040755472 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.5316 | 53.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8141 | 81.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | - | 0.8110 | 81.10% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | + | 0.6268 | 62.68% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.7568 | 75.68% |
| CYP2C9 inhibition | - | 0.8197 | 81.97% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.5394 | 53.94% |
| CYP2C8 inhibition | + | 0.4711 | 47.11% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7075 | 70.75% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8938 | 89.38% |
| Skin irritation | - | 0.7243 | 72.43% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7792 | 77.92% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6802 | 68.02% |
| Acute Oral Toxicity (c) | IV | 0.4905 | 49.05% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | + | 0.6157 | 61.57% |
| Thyroid receptor binding | + | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | + | 0.8365 | 83.65% |
| Aromatase binding | + | 0.7942 | 79.42% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.7974 | 79.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 98.37% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.01% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.24% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.42% | 94.80% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.61% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.31% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.60% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.42% | 92.94% |
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 | 53475642 |
| LOTUS | LTS0053644 |
| wikiData | Q77500533 |