3-[3-(2-Hydroxyacetyl)-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,7,9,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | fd6ebfdb-a977-4100-8778-55086bf8a3a8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[3-(2-hydroxyacetyl)-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,7,9,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(C1C(=O)CC2=C(C1(C)CCC(=O)O)CCC3(C2CCC3C(=O)CO)C)O |
| SMILES (Isomeric) | CC(C1C(=O)CC2=C(C1(C)CCC(=O)O)CCC3(C2CCC3C(=O)CO)C)O |
| InChI | InChI=1S/C22H32O6/c1-12(24)20-17(25)10-13-14-4-5-16(18(26)11-23)21(14,2)8-6-15(13)22(20,3)9-7-19(27)28/h12,14,16,20,23-24H,4-11H2,1-3H3,(H,27,28) |
| InChI Key | NZZKRFFFUVCLAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[3-(2-Hydroxyacetyl)-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,7,9,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/776cc5d0-857e-11ee-b38b-1d09afd841eb.jpg "2D Structure of 3-[3-(2-Hydroxyacetyl)-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,7,9,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6577 | 65.77% |
| Blood Brain Barrier | + | 0.9554 | 95.54% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8700 | 87.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8377 | 83.77% |
| OATP1B3 inhibitior | + | 0.9141 | 91.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6188 | 61.88% |
| BSEP inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein inhibitior | - | 0.7396 | 73.96% |
| P-glycoprotein substrate | - | 0.6646 | 66.46% |
| CYP3A4 substrate | + | 0.6309 | 63.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.7653 | 76.53% |
| CYP2C9 inhibition | - | 0.9319 | 93.19% |
| CYP2C19 inhibition | - | 0.9430 | 94.30% |
| CYP2D6 inhibition | - | 0.9614 | 96.14% |
| CYP1A2 inhibition | - | 0.9376 | 93.76% |
| CYP2C8 inhibition | - | 0.8565 | 85.65% |
| CYP inhibitory promiscuity | - | 0.9471 | 94.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | + | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6628 | 66.28% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | - | 0.9463 | 94.63% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8675 | 86.75% |
| Acute Oral Toxicity (c) | III | 0.6471 | 64.71% |
| Estrogen receptor binding | + | 0.7152 | 71.52% |
| Androgen receptor binding | + | 0.6231 | 62.31% |
| Thyroid receptor binding | + | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | + | 0.8401 | 84.01% |
| Aromatase binding | + | 0.6493 | 64.93% |
| PPAR gamma | - | 0.6236 | 62.36% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.88% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.76% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.61% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.37% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.94% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.06% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.74% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.24% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.26% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162950753 |
| LOTUS | LTS0148236 |
| wikiData | Q104193171 |