(1R,2S,5R,6S,9S,10S)-5-(hydroxymethyl)-9-methyl-5-[(1E)-4-methylpenta-1,3-dienyl]-4-oxatricyclo[7.3.1.02,6]tridecane-1,10-diol
| Internal ID | 0402eedd-fe7d-4a8a-9df9-815e214bbf88 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (1R,2S,5R,6S,9S,10S)-5-(hydroxymethyl)-9-methyl-5-[(1E)-4-methylpenta-1,3-dienyl]-4-oxatricyclo[7.3.1.02,6]tridecane-1,10-diol |
| SMILES (Canonical) | CC(=CC=CC1(C2CCC3(CC(C2CO1)(CCC3O)O)C)CO)C |
| SMILES (Isomeric) | CC(=C/C=C/[C@@]1([C@H]2CC[C@]3(C[C@@]([C@@H]2CO1)(CC[C@@H]3O)O)C)CO)C |
| InChI | InChI=1S/C20H32O4/c1-14(2)5-4-8-20(13-21)15-6-9-18(3)12-19(23,10-7-17(18)22)16(15)11-24-20/h4-5,8,15-17,21-23H,6-7,9-13H2,1-3H3/b8-4+/t15-,16+,17-,18-,19+,20-/m0/s1 |
| InChI Key | KRPQZWFQTXTNJO-XPORJDMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,6S,9S,10S)-5-(hydroxymethyl)-9-methyl-5-[(1E)-4-methylpenta-1,3-dienyl]-4-oxatricyclo[7.3.1.02,6]tridecane-1,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/28bfb700-86cf-11ee-a601-8d477a32024e.jpg "2D Structure of (1R,2S,5R,6S,9S,10S)-5-(hydroxymethyl)-9-methyl-5-[(1E)-4-methylpenta-1,3-dienyl]-4-oxatricyclo[7.3.1.02,6]tridecane-1,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.5780 | 57.80% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6071 | 60.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8918 | 89.18% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5172 | 51.72% |
| BSEP inhibitior | + | 0.6630 | 66.30% |
| P-glycoprotein inhibitior | - | 0.9080 | 90.80% |
| P-glycoprotein substrate | - | 0.7347 | 73.47% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.7954 | 79.54% |
| CYP2C9 inhibition | - | 0.7631 | 76.31% |
| CYP2C19 inhibition | - | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.8465 | 84.65% |
| CYP2C8 inhibition | - | 0.6638 | 66.38% |
| CYP inhibitory promiscuity | - | 0.8780 | 87.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5487 | 54.87% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.6081 | 60.81% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5242 | 52.42% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.8428 | 84.28% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6642 | 66.42% |
| Acute Oral Toxicity (c) | III | 0.5256 | 52.56% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.6718 | 67.18% |
| Thyroid receptor binding | + | 0.7219 | 72.19% |
| Glucocorticoid receptor binding | + | 0.7438 | 74.38% |
| Aromatase binding | + | 0.7673 | 76.73% |
| PPAR gamma | - | 0.5121 | 51.21% |
| Honey bee toxicity | - | 0.7508 | 75.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8985 | 89.85% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.64% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.47% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.09% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.21% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.37% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.95% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.60% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
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 | 10664638 |
| LOTUS | LTS0226985 |
| wikiData | Q105145160 |