(-)-Agaridiol
| Internal ID | 0ef75be1-cbd1-4a0a-951e-4ea3cd23eacb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Anilides > Acetanilides |
| IUPAC Name | N-[5-[(1R,2R)-1,2-dihydroxypropyl]-2-methoxyphenyl]acetamide |
| SMILES (Canonical) | CC(C(C1=CC(=C(C=C1)OC)NC(=O)C)O)O |
| SMILES (Isomeric) | C[C@H]([C@@H](C1=CC(=C(C=C1)OC)NC(=O)C)O)O |
| InChI | InChI=1S/C12H17NO4/c1-7(14)12(16)9-4-5-11(17-3)10(6-9)13-8(2)15/h4-7,12,14,16H,1-3H3,(H,13,15)/t7-,12+/m1/s1 |
| InChI Key | FAVNXOVMWUMJAK-KRTXAFLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17NO4 |
| Molecular Weight | 239.27 g/mol |
| Exact Mass | 239.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8193 | 81.93% |
| Caco-2 | + | 0.6227 | 62.27% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7595 | 75.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9381 | 93.81% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8039 | 80.39% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | - | 0.6214 | 62.14% |
| CYP3A4 substrate | - | 0.5915 | 59.15% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7786 | 77.86% |
| CYP3A4 inhibition | - | 0.8276 | 82.76% |
| CYP2C9 inhibition | - | 0.9640 | 96.40% |
| CYP2C19 inhibition | - | 0.9393 | 93.93% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.9529 | 95.29% |
| CYP inhibitory promiscuity | - | 0.9061 | 90.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7761 | 77.61% |
| Carcinogenicity (trinary) | Non-required | 0.6496 | 64.96% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9606 | 96.06% |
| Skin irritation | - | 0.8472 | 84.72% |
| Skin corrosion | - | 0.9801 | 98.01% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5669 | 56.69% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7050 | 70.50% |
| skin sensitisation | - | 0.9238 | 92.38% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6691 | 66.91% |
| Acute Oral Toxicity (c) | III | 0.6483 | 64.83% |
| Estrogen receptor binding | - | 0.4821 | 48.21% |
| Androgen receptor binding | - | 0.7800 | 78.00% |
| Thyroid receptor binding | - | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | - | 0.7877 | 78.77% |
| Aromatase binding | - | 0.6857 | 68.57% |
| PPAR gamma | - | 0.5340 | 53.40% |
| Honey bee toxicity | - | 0.8841 | 88.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7247 | 72.47% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.76% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.77% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.96% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.66% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.17% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.70% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.80% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.36% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.49% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.21% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.38% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.32% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.86% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.56% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.42% | 81.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.73% | 90.71% |
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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| PubChem | 139584337 |
| LOTUS | LTS0165048 |
| wikiData | Q77310446 |