(1R,2S,3S,6S,7R)-2-(hydroxymethyl)-3-[(2Z,4E)-1-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-1,7-diol
| Internal ID | a37bbbe3-11c6-4757-8e6c-7fa3b87d4836 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (1R,2S,3S,6S,7R)-2-(hydroxymethyl)-3-[(2Z,4E)-1-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-1,7-diol |
| SMILES (Canonical) | CC(C)C=CC=C(CO)C1CCC2(CC(C1CO)(CCC2O)O)C |
| SMILES (Isomeric) | CC(C)/C=C/C=C(\CO)/[C@H]1CC[C@]2(C[C@@]([C@@H]1CO)(CC[C@H]2O)O)C |
| InChI | InChI=1S/C20H34O4/c1-14(2)5-4-6-15(11-21)16-7-9-19(3)13-20(24,17(16)12-22)10-8-18(19)23/h4-6,14,16-18,21-24H,7-13H2,1-3H3/b5-4+,15-6+/t16-,17-,18-,19+,20-/m1/s1 |
| InChI Key | SQOSIRPMZMWBHD-ZNDBWOKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,6S,7R)-2-(hydroxymethyl)-3-[(2Z,4E)-1-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-1,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9fdbbf00-7fa7-11ee-a623-817b10000a9e.jpg "2D Structure of (1R,2S,3S,6S,7R)-2-(hydroxymethyl)-3-[(2Z,4E)-1-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methylbicyclo[4.3.1]decane-1,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | + | 0.5243 | 52.43% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5134 | 51.34% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.8864 | 88.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5517 | 55.17% |
| BSEP inhibitior | + | 0.5773 | 57.73% |
| P-glycoprotein inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein substrate | - | 0.6658 | 66.58% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8240 | 82.40% |
| CYP3A4 inhibition | - | 0.8191 | 81.91% |
| CYP2C9 inhibition | - | 0.7543 | 75.43% |
| CYP2C19 inhibition | - | 0.8427 | 84.27% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.8564 | 85.64% |
| CYP2C8 inhibition | - | 0.7559 | 75.59% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9816 | 98.16% |
| Skin irritation | - | 0.6693 | 66.93% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.5924 | 59.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.7401 | 74.01% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6501 | 65.01% |
| Acute Oral Toxicity (c) | III | 0.6300 | 63.00% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.7361 | 73.61% |
| Aromatase binding | + | 0.6325 | 63.25% |
| PPAR gamma | - | 0.5087 | 50.87% |
| Honey bee toxicity | - | 0.8449 | 84.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9365 | 93.65% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.18% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.05% | 93.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.66% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.29% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.75% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.06% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.40% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.95% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.49% | 90.24% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.36% | 97.64% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.91% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.33% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.54% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.85% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.36% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.15% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.96% | 97.47% |
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 | 21774660 |
| LOTUS | LTS0232543 |
| wikiData | Q105258376 |