1,11-dihydroxychevalone C
| Internal ID | c2571b01-47a2-459a-bbe7-a77ab1fb1b5e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O7/c1-14-10-17(30)16-11-20-26(5)9-8-19-25(3,4)22(34-15(2)29)12-21(32)28(19,7)23(26)18(31)13-27(20,6)35-24(16)33-14/h10,18-23,31-32H,8-9,11-13H2,1-7H3/t18-,19-,20-,21+,22-,23-,26-,27-,28+/m0/s1 |
| InChI Key | JAIMGPMKHPKLLV-ZCFSWDOTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-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,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-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,13S,14S,15S,16R,18S,20S)-13,16-Dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo(12.8.0.0,.0,.0,)docosa-4(9),6-dien-18-yl acetic acid |
| (1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-Dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-4(9),6-dien-18-yl acetic acid |
| RefChem:71178 |
| CHEMBL5174216 |
| CHEBI:226387 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9545 | 95.45% |
| Caco-2 | - | 0.6300 | 63.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8385 | 83.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8538 | 85.38% |
| OATP1B3 inhibitior | + | 0.8836 | 88.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9775 | 97.75% |
| P-glycoprotein inhibitior | + | 0.6208 | 62.08% |
| P-glycoprotein substrate | - | 0.5385 | 53.85% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 0.5825 | 58.25% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.7656 | 76.56% |
| CYP2C9 inhibition | - | 0.8855 | 88.55% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.5983 | 59.83% |
| CYP2C8 inhibition | + | 0.5494 | 54.94% |
| CYP inhibitory promiscuity | - | 0.9658 | 96.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6689 | 66.89% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.6796 | 67.96% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4467 | 44.67% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | - | 0.8945 | 89.45% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5694 | 56.94% |
| Acute Oral Toxicity (c) | III | 0.4362 | 43.62% |
| Estrogen receptor binding | + | 0.7576 | 75.76% |
| Androgen receptor binding | + | 0.6922 | 69.22% |
| Thyroid receptor binding | + | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | + | 0.8086 | 80.86% |
| Aromatase binding | + | 0.7935 | 79.35% |
| PPAR gamma | + | 0.6701 | 67.01% |
| Honey bee toxicity | - | 0.6599 | 65.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 96.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.71% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.09% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.50% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.92% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.06% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.50% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.29% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.89% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
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 | 139587903 |
| LOTUS | LTS0264684 |
| wikiData | Q105123778 |