7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione
| Internal ID | 164013fa-bd8d-4292-a210-84bcf5d36859 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC(C1(C)CCO)C2=CC(=O)C3=CC(CCC3(C2=O)C)O |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC(C1(C)CCO)C2=CC(=O)C3=CC(CCC3(C2=O)C)O |
| InChI | InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h15-19,21-22,28-29H,6-14H2,1-5H3 |
| InChI Key | CUXKHWOVNBHMCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3ef09e90-856f-11ee-98da-f92a9cd9a9e7.jpg "2D Structure of 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-4a-methyl-6,7-dihydro-5H-naphthalene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5846 | 58.46% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8973 | 89.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5788 | 57.88% |
| BSEP inhibitior | + | 0.8245 | 82.45% |
| P-glycoprotein inhibitior | - | 0.4744 | 47.44% |
| P-glycoprotein substrate | + | 0.5857 | 58.57% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.7503 | 75.03% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.9646 | 96.46% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.9561 | 95.61% |
| CYP2C8 inhibition | - | 0.7635 | 76.35% |
| CYP inhibitory promiscuity | - | 0.8582 | 85.82% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6871 | 68.71% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | - | 0.5630 | 56.30% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3767 | 37.67% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5271 | 52.71% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | III | 0.6826 | 68.26% |
| Estrogen receptor binding | + | 0.8078 | 80.78% |
| Androgen receptor binding | + | 0.7138 | 71.38% |
| Thyroid receptor binding | + | 0.6625 | 66.25% |
| Glucocorticoid receptor binding | + | 0.8062 | 80.62% |
| Aromatase binding | + | 0.5516 | 55.16% |
| PPAR gamma | + | 0.5296 | 52.96% |
| Honey bee toxicity | - | 0.8762 | 87.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.73% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.62% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.37% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.23% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.41% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.76% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.88% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.80% | 90.08% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.79% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.55% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.14% | 96.85% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74333877 |
| LOTUS | LTS0240822 |
| wikiData | Q104970563 |