(4E,4aS,7E,11aR)-4-[(E)-4,5-dihydroxy-4-(hydroxymethyl)pent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
| Internal ID | 6b8771e0-8a9e-4db0-9220-e309d08e603f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4E,4aS,7E,11aR)-4-[(E)-4,5-dihydroxy-4-(hydroxymethyl)pent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/c1-14-5-3-6-15(2)18-17(9-8-14)16(11-25-19(18)23)7-4-10-20(24,12-21)13-22/h4-5,7,10,17-18,21-22,24H,2-3,6,8-9,11-13H2,1H3/b10-4+,14-5+,16-7-/t17-,18+/m1/s1 |
| InChI Key | WVMYRDBAJSJKGW-VIZLUMSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4E,4aS,7E,11aR)-4-[(E)-4,5-dihydroxy-4-(hydroxymethyl)pent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/074ba030-853d-11ee-984c-419457037aea.jpg "2D Structure of (4E,4aS,7E,11aR)-4-[(E)-4,5-dihydroxy-4-(hydroxymethyl)pent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8340 | 83.40% |
| Caco-2 | - | 0.6569 | 65.69% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6838 | 68.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8848 | 88.48% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6412 | 64.12% |
| BSEP inhibitior | + | 0.8120 | 81.20% |
| P-glycoprotein inhibitior | - | 0.6958 | 69.58% |
| P-glycoprotein substrate | - | 0.7262 | 72.62% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.9049 | 90.49% |
| CYP2C19 inhibition | - | 0.8558 | 85.58% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.7964 | 79.64% |
| CYP2C8 inhibition | + | 0.5320 | 53.20% |
| CYP inhibitory promiscuity | - | 0.9815 | 98.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8856 | 88.56% |
| Skin irritation | - | 0.6907 | 69.07% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3835 | 38.35% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8251 | 82.51% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4932 | 49.32% |
| Acute Oral Toxicity (c) | III | 0.6103 | 61.03% |
| Estrogen receptor binding | - | 0.5121 | 51.21% |
| Androgen receptor binding | + | 0.6173 | 61.73% |
| Thyroid receptor binding | + | 0.6211 | 62.11% |
| Glucocorticoid receptor binding | + | 0.6389 | 63.89% |
| Aromatase binding | - | 0.5876 | 58.76% |
| PPAR gamma | + | 0.5859 | 58.59% |
| Honey bee toxicity | - | 0.9160 | 91.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8400 | 84.00% |
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 | 97.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.18% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.99% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.68% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.51% | 96.43% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.26% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.39% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21627150 |
| LOTUS | LTS0092867 |
| wikiData | Q105313618 |