(4aR,5R,6R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
| Internal ID | 8582b5a0-d7ac-4b6f-b4ed-d0e82db679a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4aR,5R,6R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1C(CCC2=CC(=O)C(=CC12C)C(C)(CO)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](CCC2=CC(=O)C(=C[C@]12C)[C@](C)(CO)O)O |
| InChI | InChI=1S/C15H22O4/c1-9-12(17)5-4-10-6-13(18)11(7-14(9,10)2)15(3,19)8-16/h6-7,9,12,16-17,19H,4-5,8H2,1-3H3/t9-,12+,14+,15-/m0/s1 |
| InChI Key | CWFCAEMLSXIZOZ-FFFUXKDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4aR,5R,6R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1f829390-8540-11ee-a06a-059e18c91b2d.jpg "2D Structure of (4aR,5R,6R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7866 | 78.66% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7518 | 75.18% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.8882 | 88.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7407 | 74.07% |
| BSEP inhibitior | - | 0.7669 | 76.69% |
| P-glycoprotein inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein substrate | - | 0.7142 | 71.42% |
| CYP3A4 substrate | + | 0.6163 | 61.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.7611 | 76.11% |
| CYP2C9 inhibition | - | 0.8811 | 88.11% |
| CYP2C19 inhibition | - | 0.9067 | 90.67% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.7958 | 79.58% |
| CYP2C8 inhibition | - | 0.8869 | 88.69% |
| CYP inhibitory promiscuity | - | 0.9330 | 93.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.5722 | 57.22% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7237 | 72.37% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8031 | 80.31% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6447 | 64.47% |
| Acute Oral Toxicity (c) | III | 0.6729 | 67.29% |
| Estrogen receptor binding | - | 0.6270 | 62.70% |
| Androgen receptor binding | + | 0.6157 | 61.57% |
| Thyroid receptor binding | + | 0.7697 | 76.97% |
| Glucocorticoid receptor binding | + | 0.6618 | 66.18% |
| Aromatase binding | - | 0.6626 | 66.26% |
| PPAR gamma | - | 0.7617 | 76.17% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8763 | 87.63% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.76% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.73% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.73% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.55% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163017445 |
| LOTUS | LTS0074894 |
| wikiData | Q104971204 |