4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one
| Internal ID | 1a08255a-b76a-4978-8496-3a33c224c4f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC(C1(C)CCO)C2=CC(C3(CC(CCC3(C2=O)C)O)O)O |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC(C1(C)CCO)C2=CC(C3(CC(CCC3(C2=O)C)O)O)O |
| InChI | InChI=1S/C27H46O5/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23(30)27(32)16-19(29)11-12-26(27,5)24(20)31/h15,17-19,21-23,28-30,32H,6-14,16H2,1-5H3 |
| InChI Key | XTNDAJHNHQCFRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O5 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d3e34800-7ed8-11ee-9e56-257b53822d32.jpg "2D Structure of 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.5100 | 51.00% |
| Blood Brain Barrier | + | 0.7241 | 72.41% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8151 | 81.51% |
| OATP2B1 inhibitior | - | 0.7209 | 72.09% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.8912 | 89.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7490 | 74.90% |
| BSEP inhibitior | + | 0.7667 | 76.67% |
| P-glycoprotein inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein substrate | + | 0.6542 | 65.42% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.9054 | 90.54% |
| CYP2C9 inhibition | - | 0.8056 | 80.56% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.9013 | 90.13% |
| CYP2C8 inhibition | - | 0.7596 | 75.96% |
| CYP inhibitory promiscuity | - | 0.9059 | 90.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7141 | 71.41% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9433 | 94.33% |
| Skin irritation | - | 0.5232 | 52.32% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4858 | 48.58% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6166 | 61.66% |
| Acute Oral Toxicity (c) | III | 0.5071 | 50.71% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.7615 | 76.15% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.7625 | 76.25% |
| Aromatase binding | + | 0.5642 | 56.42% |
| PPAR gamma | - | 0.5206 | 52.06% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 96.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.85% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.56% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.24% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.75% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 83.64% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72758284 |
| LOTUS | LTS0261914 |
| wikiData | Q105341676 |