4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one
| Internal ID | 6ccd1f53-4888-4e21-a802-dc2c44022378 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC(C1(C)CCO)C2=CC(C3(CC(CCC3(C2=O)C)O)O)O |
| SMILES (Isomeric) | CC(C)CC=CC(C)C1CCC(C1(C)CCO)C2=CC(C3(CC(CCC3(C2=O)C)O)O)O |
| InChI | InChI=1S/C27H44O5/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/h6,8,15,17-19,21-23,28-30,32H,7,9-14,16H2,1-5H3 |
| InChI Key | LTTIMTPEEUOKCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-2-yl)cyclopentyl]-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2fd978f0-858a-11ee-8d3b-f177595c0235.jpg "2D Structure of 4,4a,6-trihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylhept-3-en-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 | - | 0.6000 | 60.00% |
| Blood Brain Barrier | + | 0.7241 | 72.41% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8151 | 81.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8112 | 81.12% |
| OATP1B3 inhibitior | + | 0.8912 | 89.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7490 | 74.90% |
| BSEP inhibitior | + | 0.7703 | 77.03% |
| P-glycoprotein inhibitior | - | 0.6252 | 62.52% |
| P-glycoprotein substrate | - | 0.5133 | 51.33% |
| CYP3A4 substrate | + | 0.6595 | 65.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| 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 | - | 0.7089 | 70.89% |
| 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 | - | 0.9490 | 94.90% |
| Skin irritation | - | 0.5232 | 52.32% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5093 | 50.93% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5499 | 54.99% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6649 | 66.49% |
| Acute Oral Toxicity (c) | III | 0.5071 | 50.71% |
| Estrogen receptor binding | + | 0.7811 | 78.11% |
| Androgen receptor binding | + | 0.7319 | 73.19% |
| Thyroid receptor binding | + | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | + | 0.7445 | 74.45% |
| Aromatase binding | + | 0.5894 | 58.94% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7715 | 77.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 | 96.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.59% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.08% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.74% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.38% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.12% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.59% | 82.69% |
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 | 73810139 |
| LOTUS | LTS0094221 |
| wikiData | Q105157158 |