3,3a,5,6,9,9a-Hexahydro-1-(1,5-dimethyl-4,5-dihydroxyhexyl)-3a-methyl-7-methoxycyclopenta[b][1]benzopyran-8(7H)-one
| Internal ID | d4ccc5f1-f605-48c7-8475-89df1a64ea5b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-(5,6-dihydroxy-6-methylheptan-2-yl)-7-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)O)C1=CCC2(C1CC3=C(O2)CCC(C3=O)OC)C |
| SMILES (Isomeric) | CC(CCC(C(C)(C)O)O)C1=CCC2(C1CC3=C(O2)CCC(C3=O)OC)C |
| InChI | InChI=1S/C22H34O5/c1-13(6-9-19(23)21(2,3)25)14-10-11-22(4)16(14)12-15-17(27-22)7-8-18(26-5)20(15)24/h10,13,16,18-19,23,25H,6-9,11-12H2,1-5H3 |
| InChI Key | UWIMHIVGWQTLQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3,3a,5,6,9,9a-Hexahydro-1-(1,5-dimethyl-4,5-dihydroxyhexyl)-3a-methyl-7-methoxycyclopenta[b][1]benzopyran-8(7H)-one](https://plantaedb.com/storage/docs/compounds/2023/11/6ec87800-7e86-11ee-aa53-6567feb9596a.jpg "2D Structure of 3,3a,5,6,9,9a-Hexahydro-1-(1,5-dimethyl-4,5-dihydroxyhexyl)-3a-methyl-7-methoxycyclopenta[b][1]benzopyran-8(7H)-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.6915 | 69.15% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7847 | 78.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6796 | 67.96% |
| P-glycoprotein inhibitior | - | 0.7180 | 71.80% |
| P-glycoprotein substrate | - | 0.5696 | 56.96% |
| CYP3A4 substrate | + | 0.6404 | 64.04% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.7921 | 79.21% |
| CYP2C9 inhibition | - | 0.7586 | 75.86% |
| CYP2C19 inhibition | - | 0.7471 | 74.71% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.7430 | 74.30% |
| CYP2C8 inhibition | - | 0.7036 | 70.36% |
| CYP inhibitory promiscuity | - | 0.9041 | 90.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6719 | 67.19% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5986 | 59.86% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5984 | 59.84% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5178 | 51.78% |
| Acute Oral Toxicity (c) | I | 0.3643 | 36.43% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | - | 0.4939 | 49.39% |
| Thyroid receptor binding | + | 0.6270 | 62.70% |
| Glucocorticoid receptor binding | + | 0.8971 | 89.71% |
| Aromatase binding | + | 0.5490 | 54.90% |
| PPAR gamma | - | 0.5508 | 55.08% |
| Honey bee toxicity | - | 0.7442 | 74.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9546 | 95.46% |
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 | 99.06% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.02% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.07% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.51% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.08% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.22% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 86.67% | 91.96% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.98% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.57% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.09% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.09% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.17% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.08% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.42% | 96.47% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.36% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100943920 |
| LOTUS | LTS0048896 |
| wikiData | Q77374599 |