Cyclopentanecarboxylic acid, 2,3-dihydroxy-2-isopropyl-3-methyl-5-methylene-4-oxo-, (+)-
| Internal ID | b393d8ba-7d27-46df-a03e-55822bef77ef |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols |
| IUPAC Name | (1R,2S,3S)-2,3-dihydroxy-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopentane-1-carboxylic acid |
| SMILES (Canonical) | CC(C)C1(C(C(=C)C(=O)C1(C)O)C(=O)O)O |
| SMILES (Isomeric) | CC(C)[C@@]1([C@@H](C(=C)C(=O)[C@@]1(C)O)C(=O)O)O |
| InChI | InChI=1S/C11H16O5/c1-5(2)11(16)7(9(13)14)6(3)8(12)10(11,4)15/h5,7,15-16H,3H2,1-2,4H3,(H,13,14)/t7-,10+,11-/m0/s1 |
| InChI Key | PBMOSPVYISYWDG-XROYCOCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16O5 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| Cyclopentanecarboxylic acid, 2,3-dihydroxy-2-isopropyl-3-methyl-5-methylene-4-oxo-, (+)- |
| 28413-93-6 |
| DTXSID50182628 |
| Cyclopentanecarboxylic acid, 2,3-dihydroxy-3-methyl-5-methylene-2-(1-methylethyl)-4-oxo- |
| RefChem:129856 |
| DTXCID90105119 |
| (1R,2S,3S)-2,3-dihydroxy-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopentane-1-carboxylic acid |
| SCHEMBL29885369 |
| (1R,2S,3S)-2,3-dihydroxy-3-methyl-5-methylidene-4-oxo-2-(propan-2-yl)cyclopentane-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8621 | 86.21% |
| Caco-2 | - | 0.8055 | 80.55% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7393 | 73.93% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein inhibitior | - | 0.9353 | 93.53% |
| P-glycoprotein substrate | - | 0.9625 | 96.25% |
| CYP3A4 substrate | - | 0.5569 | 55.69% |
| CYP2C9 substrate | + | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.9050 | 90.50% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.7772 | 77.72% |
| CYP2C19 inhibition | - | 0.8886 | 88.86% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.8953 | 89.53% |
| CYP2C8 inhibition | - | 0.9469 | 94.69% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8276 | 82.76% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | - | 0.9635 | 96.35% |
| Eye irritation | - | 0.7318 | 73.18% |
| Skin irritation | - | 0.5538 | 55.38% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7914 | 79.14% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6710 | 67.10% |
| skin sensitisation | + | 0.4843 | 48.43% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6460 | 64.60% |
| Acute Oral Toxicity (c) | III | 0.4527 | 45.27% |
| Estrogen receptor binding | - | 0.5174 | 51.74% |
| Androgen receptor binding | + | 0.5645 | 56.45% |
| Thyroid receptor binding | - | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | - | 0.7872 | 78.72% |
| Aromatase binding | - | 0.6771 | 67.71% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.9259 | 92.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.05% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.09% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 206670 |
| LOTUS | LTS0163761 |
| wikiData | Q76085275 |