(+)-applanatumol O
| Internal ID | b2cb0559-6672-4ea0-a65d-10430558b008 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formylcyclohex-3-ene-1-carboxylic acid |
| SMILES (Canonical) | C1CC(CC(=C1)C=O)(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O |
| SMILES (Isomeric) | C1C[C@@](CC(=C1)C=O)(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O |
| InChI | InChI=1S/C16H16O6/c17-9-10-2-1-5-16(7-10,15(21)22)8-14(20)12-6-11(18)3-4-13(12)19/h2-4,6,9,18-19H,1,5,7-8H2,(H,21,22)/t16-/m1/s1 |
| InChI Key | BIAWVSQLGIZZHL-MRXNPFEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | - | 0.7667 | 76.67% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.9430 | 94.30% |
| OATP2B1 inhibitior | - | 0.5757 | 57.57% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7319 | 73.19% |
| BSEP inhibitior | - | 0.5912 | 59.12% |
| P-glycoprotein inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein substrate | - | 0.7221 | 72.21% |
| CYP3A4 substrate | - | 0.5193 | 51.93% |
| CYP2C9 substrate | - | 0.7858 | 78.58% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.8395 | 83.95% |
| CYP2C9 inhibition | - | 0.5464 | 54.64% |
| CYP2C19 inhibition | + | 0.5191 | 51.91% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | - | 0.5701 | 57.01% |
| CYP inhibitory promiscuity | - | 0.8461 | 84.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8305 | 83.05% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.7639 | 76.39% |
| Skin irritation | - | 0.6895 | 68.95% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7907 | 79.07% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.6183 | 61.83% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5181 | 51.81% |
| Acute Oral Toxicity (c) | III | 0.6160 | 61.60% |
| Estrogen receptor binding | + | 0.6186 | 61.86% |
| Androgen receptor binding | + | 0.6121 | 61.21% |
| Thyroid receptor binding | - | 0.6505 | 65.05% |
| Glucocorticoid receptor binding | + | 0.5907 | 59.07% |
| Aromatase binding | + | 0.6053 | 60.53% |
| PPAR gamma | + | 0.6805 | 68.05% |
| Honey bee toxicity | - | 0.9167 | 91.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 96.46% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.73% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.28% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.38% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.98% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.40% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.37% | 91.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.77% | 91.07% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.94% | 97.93% |
| CHEMBL3194 | P02766 | Transthyretin | 81.89% | 90.71% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 80.74% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.57% | 90.24% |
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 | 139583743 |
| LOTUS | LTS0163771 |
| wikiData | Q75066952 |