1-(7-Hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
| Internal ID | 7bca7deb-c545-4698-aeec-948e0c4b4b7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-(7-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(26-22)8-9-20(25-4)21(17)24/h6,10,15,18,20,23H,5,7-9,11-13H2,1-4H3 |
| InChI Key | RETJUHNLXFFREX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1-(7-Hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/f82ef780-85c9-11ee-94e5-bbc20710470e.jpg "2D Structure of 1-(7-Hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | + | 0.8009 | 80.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7481 | 74.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.7012 | 70.12% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | + | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | + | 0.6372 | 63.72% |
| P-glycoprotein substrate | - | 0.5838 | 58.38% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.8231 | 82.31% |
| CYP2C9 inhibition | - | 0.9193 | 91.93% |
| CYP2C19 inhibition | - | 0.8939 | 89.39% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.7059 | 70.59% |
| CYP2C8 inhibition | - | 0.7133 | 71.33% |
| CYP inhibitory promiscuity | - | 0.8429 | 84.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6813 | 68.13% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9710 | 97.10% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8116 | 81.16% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | - | 0.9065 | 90.65% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.6010 | 60.10% |
| Estrogen receptor binding | + | 0.7578 | 75.78% |
| Androgen receptor binding | + | 0.5385 | 53.85% |
| Thyroid receptor binding | + | 0.6445 | 64.45% |
| Glucocorticoid receptor binding | + | 0.9140 | 91.40% |
| Aromatase binding | + | 0.6215 | 62.15% |
| PPAR gamma | + | 0.6758 | 67.58% |
| Honey bee toxicity | - | 0.7701 | 77.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8792 | 87.92% |
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 | 98.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.95% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.38% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.91% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.64% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.94% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.71% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.47% | 97.79% |
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 | 163031766 |
| LOTUS | LTS0154793 |
| wikiData | Q104196533 |