5-Hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
| Internal ID | e18c5ff1-4871-4166-93fd-70dcbf53aab3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1CC3=C(O2)C(CCC3=O)O)C)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1CC3=C(O2)C(CCC3=O)O)C)O)C |
| InChI | InChI=1S/C21H32O4/c1-13(2)6-5-10-20(3,24)15-9-11-21(4)16(15)12-14-17(22)7-8-18(23)19(14)25-21/h6,15-16,18,23-24H,5,7-12H2,1-4H3 |
| InChI Key | NVOASYIZKHWWFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/472a5300-856b-11ee-973e-0fa36351946d.jpg "2D Structure of 5-Hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.7271 | 72.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7373 | 73.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | - | 0.5076 | 50.76% |
| P-glycoprotein inhibitior | - | 0.6986 | 69.86% |
| P-glycoprotein substrate | - | 0.7481 | 74.81% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.8184 | 81.84% |
| CYP2C9 inhibition | - | 0.8570 | 85.70% |
| CYP2C19 inhibition | - | 0.8026 | 80.26% |
| CYP2D6 inhibition | - | 0.9293 | 92.93% |
| CYP1A2 inhibition | - | 0.7940 | 79.40% |
| CYP2C8 inhibition | - | 0.6422 | 64.22% |
| CYP inhibitory promiscuity | - | 0.8806 | 88.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6358 | 63.58% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | + | 0.5358 | 53.58% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7372 | 73.72% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5205 | 52.05% |
| skin sensitisation | - | 0.7727 | 77.27% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | III | 0.4521 | 45.21% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | + | 0.5275 | 52.75% |
| Thyroid receptor binding | + | 0.7222 | 72.22% |
| Glucocorticoid receptor binding | + | 0.8706 | 87.06% |
| Aromatase binding | - | 0.5871 | 58.71% |
| PPAR gamma | - | 0.5302 | 53.02% |
| Honey bee toxicity | - | 0.8058 | 80.58% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.17% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.75% | 97.05% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.79% | 99.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.66% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.46% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.99% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.35% | 92.94% |
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 | 162883731 |
| LOTUS | LTS0034098 |
| wikiData | Q104180061 |