1-acetoxychevalone C
| Internal ID | c15fbe0a-911b-4bd0-9114-a464537aaed3 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(1R,2S,11S,14S,15R,16R,18S,20S)-16-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate |
| SMILES (Canonical) | CC1=CC(=O)C2=C(O1)OC3(CCC4C(C3C2)(CCC5C4(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(O1)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)OC(=O)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C30H42O7/c1-16-13-20(33)19-14-23-28(6)11-9-21-27(4,5)24(35-17(2)31)15-25(36-18(3)32)30(21,8)22(28)10-12-29(23,7)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3/t21-,22-,23-,24-,25+,28+,29-,30-/m0/s1 |
| InChI Key | VPBJICBXNDLSCK-AWQWWIMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| [(1R,2S,11S,14S,15R,16R,18S,20S)-16-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate |
| ((1R,2S,11S,14S,15R,16R,18S,20S)-16-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo(12.8.0.02,11.04,9.015,20)docosa-4(9),6-dien-18-yl) acetate |
| (1R,2S,11S,14S,15R,16R,18S,20S)-18-(Acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo(12.8.0.0,.0,.0,)docosa-4(9),6-dien-16-yl acetic acid |
| (1R,2S,11S,14S,15R,16R,18S,20S)-18-(Acetyloxy)-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-4(9),6-dien-16-yl acetic acid |
| RefChem:74806 |
| CHEMBL5192358 |
| CHEBI:210596 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.6672 | 66.72% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8141 | 81.41% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9875 | 98.75% |
| P-glycoprotein inhibitior | + | 0.7860 | 78.60% |
| P-glycoprotein substrate | - | 0.7022 | 70.22% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 0.5783 | 57.83% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| 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 | + | 0.6111 | 61.11% |
| 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 | - | 0.8693 | 86.93% |
| Skin irritation | - | 0.7243 | 72.43% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7263 | 72.63% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5644 | 56.44% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7027 | 70.27% |
| Acute Oral Toxicity (c) | IV | 0.4905 | 49.05% |
| Estrogen receptor binding | + | 0.8378 | 83.78% |
| Androgen receptor binding | + | 0.6255 | 62.55% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.8376 | 83.76% |
| Aromatase binding | + | 0.8123 | 81.23% |
| PPAR gamma | + | 0.7458 | 74.58% |
| Honey bee toxicity | - | 0.7200 | 72.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 | 96.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.98% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.81% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.31% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.15% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.29% | 93.04% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.24% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.81% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.71% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
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 | 139585811 |
| LOTUS | LTS0050140 |
| wikiData | Q77492309 |