3,4-Dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylhept-5-en-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
| Internal ID | 6ce9fb6d-c6f4-45a8-bc0a-9a111a4b013d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,4-dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylhept-5-en-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5,9,14,17,19,22,24-26H,4,6-8,10-12H2,1-3H3 |
| InChI Key | XBVHZBUTYNALBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3,4-Dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylhept-5-en-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/452e7000-86e8-11ee-9bf9-7d3cc74c3908.jpg "2D Structure of 3,4-Dihydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylhept-5-en-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.6301 | 63.01% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8353 | 83.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5137 | 51.37% |
| BSEP inhibitior | - | 0.4576 | 45.76% |
| P-glycoprotein inhibitior | - | 0.8102 | 81.02% |
| P-glycoprotein substrate | - | 0.5939 | 59.39% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8608 | 86.08% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.8769 | 87.69% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.8695 | 86.95% |
| CYP2C8 inhibition | - | 0.7764 | 77.64% |
| CYP inhibitory promiscuity | - | 0.9658 | 96.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6693 | 66.93% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.5282 | 52.82% |
| Skin corrosion | - | 0.9715 | 97.15% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3927 | 39.27% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8209 | 82.09% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5341 | 53.41% |
| Acute Oral Toxicity (c) | III | 0.6316 | 63.16% |
| Estrogen receptor binding | + | 0.7714 | 77.14% |
| Androgen receptor binding | - | 0.6037 | 60.37% |
| Thyroid receptor binding | + | 0.7369 | 73.69% |
| Glucocorticoid receptor binding | + | 0.8995 | 89.95% |
| Aromatase binding | + | 0.5725 | 57.25% |
| PPAR gamma | + | 0.6541 | 65.41% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9432 | 94.32% |
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 | 98.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.56% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.33% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.78% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.57% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.61% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.00% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.33% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.97% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.66% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74151533 |
| LOTUS | LTS0248699 |
| wikiData | Q104200824 |