3-[3-acetyl-8-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 5eeb4be4-63a3-4b38-87b2-b84df7f41c6d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[3-acetyl-8-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-12(23)14-4-5-15-13-10-18(24)17(11-22)21(3,9-7-19(25)26)16(13)6-8-20(14,15)2/h14-15,17-18,22,24H,4-11H2,1-3H3,(H,25,26) |
| InChI Key | YNMLSPGNWXNXLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[3-acetyl-8-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7a384080-81ac-11ee-b0f2-21a69c90c5d9.jpg "2D Structure of 3-[3-acetyl-8-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.5223 | 52.23% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8272 | 82.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7830 | 78.30% |
| OATP1B3 inhibitior | + | 0.8454 | 84.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5688 | 56.88% |
| BSEP inhibitior | + | 0.8237 | 82.37% |
| P-glycoprotein inhibitior | - | 0.6703 | 67.03% |
| P-glycoprotein substrate | - | 0.6508 | 65.08% |
| CYP3A4 substrate | + | 0.6359 | 63.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.8483 | 84.83% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.9537 | 95.37% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | - | 0.7785 | 77.85% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | + | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.7523 | 75.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7136 | 71.36% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9311 | 93.11% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7402 | 74.02% |
| Acute Oral Toxicity (c) | III | 0.7433 | 74.33% |
| Estrogen receptor binding | + | 0.7386 | 73.86% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | + | 0.6216 | 62.16% |
| Glucocorticoid receptor binding | + | 0.8965 | 89.65% |
| Aromatase binding | + | 0.6779 | 67.79% |
| PPAR gamma | - | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.8927 | 89.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 | 98.47% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.82% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.31% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.41% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.05% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
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 | 163027882 |
| LOTUS | LTS0162272 |
| wikiData | Q104201876 |