3-Hydroxy-dihydropleurotinic acid
| Internal ID | 99a33a18-06ed-469e-b17a-68df1ae8969b |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid |
| SMILES (Canonical) | CC1COC2C3=C(CC4C25CCC1(C5CCC4C(=O)O)O)C(=O)C=CC3=O |
| SMILES (Isomeric) | C[C@H]1CO[C@@H]2C3=C(C[C@@H]4[C@@]25CC[C@@]1([C@H]5CC[C@H]4C(=O)O)O)C(=O)C=CC3=O |
| InChI | InChI=1S/C21H24O6/c1-10-9-27-18-17-12(14(22)3-4-15(17)23)8-13-11(19(24)25)2-5-16-20(13,18)6-7-21(10,16)26/h3-4,10-11,13,16,18,26H,2,5-9H2,1H3,(H,24,25)/t10-,11+,13-,16-,18+,20+,21+/m0/s1 |
| InChI Key | CVALYSHQGNNHOX-HRNDHEOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid |
| (1R,2S,5R,6S,14S,17S,18S)-18-Hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo(12.6.0.0,.0,.0,)icosa-8(13),10-diene-5-carboxylate |
| (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo(12.6.0.01,6.02,18.08,13)icosa-8(13),10-diene-5-carboxylic acid |
| (1R,2S,5R,6S,14S,17S,18S)-18-Hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.0,.0,.0,]icosa-8(13),10-diene-5-carboxylate |
| RefChem:94226 |
| 3-Hydroxy-dihydropleurotinate |
| CHEBI:216054 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.5875 | 58.75% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8275 | 82.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5271 | 52.71% |
| BSEP inhibitior | - | 0.7634 | 76.34% |
| P-glycoprotein inhibitior | - | 0.7686 | 76.86% |
| P-glycoprotein substrate | - | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9053 | 90.53% |
| CYP3A4 inhibition | - | 0.8886 | 88.86% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.9225 | 92.25% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.7450 | 74.50% |
| CYP2C8 inhibition | - | 0.6866 | 68.66% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5093 | 50.93% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | + | 0.5581 | 55.81% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4783 | 47.83% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.8823 | 88.23% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6679 | 66.79% |
| Acute Oral Toxicity (c) | IV | 0.3876 | 38.76% |
| Estrogen receptor binding | + | 0.9105 | 91.05% |
| Androgen receptor binding | + | 0.6659 | 66.59% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8195 | 81.95% |
| Aromatase binding | + | 0.5294 | 52.94% |
| PPAR gamma | + | 0.7201 | 72.01% |
| Honey bee toxicity | - | 0.8231 | 82.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 94.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.67% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.78% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.73% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684085 |
| LOTUS | LTS0212042 |
| wikiData | Q104970618 |