methyl (1S,2R,4aS,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
| Internal ID | fb5d463f-779c-42f9-b7bc-92df95d80167 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl (1S,2R,4aS,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O3/c1-4-13(18)10-15-11(2)9-12-7-5-6-8-14(12)16(15)17(19)20-3/h9,12-16,18H,4-8,10H2,1-3H3/t12-,13-,14-,15+,16+/m1/s1 |
| InChI Key | UMSPFLJZBBTPKA-SUJAAXHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| SCHEMBL29367267 |
| DTXSID00931966 |
| 1,2,4a,5,6,7,8,8a-Octahydro-2-(2-hydroxybutyl)-1,3-dimethyl-1-naphthalenecarboxylic acid (1alpha,2beta(R*),4aalpha,8aalpha)-(-)- |
| Methyl 2-(2-hydroxybutyl)-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
| 1-Naphthalenecarboxylic acid, 1,2,4a,5,6,7,8,8a-octahydro-2-(2-hydroxybutyl)-1,3-dimethyl-, (1alpha,2beta(R*),4aalpha,8aalpha)-(-)- |
![2D Structure of methyl (1S,2R,4aS,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d67f35a0-7e80-11ee-ae35-d71e1ac59316.jpg "2D Structure of methyl (1S,2R,4aS,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7870 | 78.70% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5088 | 50.88% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6370 | 63.70% |
| P-glycoprotein inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein substrate | - | 0.6519 | 65.19% |
| CYP3A4 substrate | + | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.8025 | 80.25% |
| CYP2C9 inhibition | - | 0.8930 | 89.30% |
| CYP2C19 inhibition | - | 0.8582 | 85.82% |
| CYP2D6 inhibition | - | 0.9121 | 91.21% |
| CYP1A2 inhibition | - | 0.8523 | 85.23% |
| CYP2C8 inhibition | - | 0.8094 | 80.94% |
| CYP inhibitory promiscuity | - | 0.6676 | 66.76% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7058 | 70.58% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.7299 | 72.99% |
| Skin corrosion | - | 0.9827 | 98.27% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6100 | 61.00% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | - | 0.5647 | 56.47% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6373 | 63.73% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8002 | 80.02% |
| Acute Oral Toxicity (c) | III | 0.7061 | 70.61% |
| Estrogen receptor binding | + | 0.5433 | 54.33% |
| Androgen receptor binding | + | 0.6971 | 69.71% |
| Thyroid receptor binding | + | 0.5537 | 55.37% |
| Glucocorticoid receptor binding | + | 0.6551 | 65.51% |
| Aromatase binding | - | 0.9073 | 90.73% |
| PPAR gamma | - | 0.7641 | 76.41% |
| Honey bee toxicity | - | 0.9173 | 91.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.90% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.86% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.46% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.26% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.13% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.26% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.77% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.77% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132569 |
| LOTUS | LTS0049023 |
| wikiData | Q82907600 |