montiporic acid A
| Internal ID | 322917b4-7696-40ab-929b-ac4bcc34cd0a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | 2-dodeca-2,4-diynoxyacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-7,12-13H2,1H3,(H,15,16) |
| InChI Key | FNMQEBVGAFDLDK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H20O3 |
| Molecular Weight | 236.31 g/mol |
| Exact Mass | 236.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 179600-04-5 |
| 2-dodeca-2,4-diynoxyacetic acid |
| Montiporic acid A |
| (2,4-Dodecadiynyloxy)acetic acid |
| MONOTIPORIC ACID A |
| CHEMBL445209 |
| DTXSID50170843 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9630 | 96.30% |
| Caco-2 | + | 0.5165 | 51.65% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6685 | 66.85% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.8936 | 89.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7819 | 78.19% |
| P-glycoprotein inhibitior | - | 0.9308 | 93.08% |
| P-glycoprotein substrate | - | 0.8749 | 87.49% |
| CYP3A4 substrate | - | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 0.5514 | 55.14% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8758 | 87.58% |
| CYP2C9 inhibition | - | 0.8801 | 88.01% |
| CYP2C19 inhibition | - | 0.8651 | 86.51% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.7985 | 79.85% |
| CYP2C8 inhibition | - | 0.8023 | 80.23% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6585 | 65.85% |
| Eye corrosion | + | 0.9225 | 92.25% |
| Eye irritation | + | 0.7645 | 76.45% |
| Skin irritation | + | 0.5462 | 54.62% |
| Skin corrosion | - | 0.8982 | 89.82% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6088 | 60.88% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6619 | 66.19% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6521 | 65.21% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7423 | 74.23% |
| Acute Oral Toxicity (c) | III | 0.6485 | 64.85% |
| Estrogen receptor binding | - | 0.6496 | 64.96% |
| Androgen receptor binding | - | 0.7517 | 75.17% |
| Thyroid receptor binding | + | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | - | 0.7530 | 75.30% |
| Aromatase binding | - | 0.6907 | 69.07% |
| PPAR gamma | - | 0.5789 | 57.89% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7111 | 71.11% |
| Fish aquatic toxicity | + | 0.8572 | 85.72% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.04% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.15% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.30% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.48% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.56% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.40% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 177348 |
| LOTUS | LTS0118019 |
| wikiData | Q83040860 |