1-[6-Hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone
| Internal ID | 1b132b98-d3bf-4907-a302-ad2bb1ed1512 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-13(2)7-6-9-20(5,23)16-8-10-19(4)12-18(22)15(14(3)21)11-17(16)19/h7,15-18,22-23H,6,8-12H2,1-5H3 |
| InChI Key | JHAWZFPZKIMQNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[6-Hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/bdc6bee0-8519-11ee-be5b-b3a5b108af4a.jpg "2D Structure of 1-[6-Hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7663 | 76.63% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7302 | 73.02% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.8801 | 88.01% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6813 | 68.13% |
| P-glycoprotein inhibitior | - | 0.8085 | 80.85% |
| P-glycoprotein substrate | - | 0.7076 | 70.76% |
| CYP3A4 substrate | + | 0.6243 | 62.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8029 | 80.29% |
| CYP3A4 inhibition | - | 0.8017 | 80.17% |
| CYP2C9 inhibition | - | 0.8243 | 82.43% |
| CYP2C19 inhibition | - | 0.8586 | 85.86% |
| CYP2D6 inhibition | - | 0.9608 | 96.08% |
| CYP1A2 inhibition | - | 0.8698 | 86.98% |
| CYP2C8 inhibition | - | 0.7703 | 77.03% |
| CYP inhibitory promiscuity | - | 0.7898 | 78.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5278 | 52.78% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | + | 0.6523 | 65.23% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.6960 | 69.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7206 | 72.06% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5618 | 56.18% |
| skin sensitisation | + | 0.4760 | 47.60% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | I | 0.5713 | 57.13% |
| Estrogen receptor binding | + | 0.8376 | 83.76% |
| Androgen receptor binding | - | 0.5448 | 54.48% |
| Thyroid receptor binding | + | 0.7095 | 70.95% |
| Glucocorticoid receptor binding | + | 0.7773 | 77.73% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5470 | 54.70% |
| Honey bee toxicity | - | 0.7355 | 73.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 98.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.63% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.32% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.53% | 96.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.85% | 95.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.36% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.92% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.55% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 81.64% | 96.06% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.04% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.76% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.24% | 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 | 85241148 |
| LOTUS | LTS0114256 |
| wikiData | Q105127835 |