(4S,4aS,7Z,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
| Internal ID | f2e9664e-f1bf-42eb-ad83-55bb575bdb62 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4S,4aS,7Z,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| SMILES (Canonical) | CC1=CCCC(=C)C2COC(=O)C(C2CC1)CCC=C(C)CO |
| SMILES (Isomeric) | C/C/1=C/CCC(=C)[C@@H]2COC(=O)[C@H]([C@H]2CC1)CC/C=C(\C)/CO |
| InChI | InChI=1S/C20H30O3/c1-14-6-4-8-16(3)19-13-23-20(22)18(17(19)11-10-14)9-5-7-15(2)12-21/h6-7,17-19,21H,3-5,8-13H2,1-2H3/b14-6-,15-7+/t17-,18+,19+/m1/s1 |
| InChI Key | LNLQRIXGNMRQCA-OMGAUYJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4S,4aS,7Z,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5b654ba0-8760-11ee-aa16-89d75a7d324e.jpg "2D Structure of (4S,4aS,7Z,11aR)-4-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | + | 0.7602 | 76.02% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5617 | 56.17% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8366 | 83.66% |
| P-glycoprotein inhibitior | - | 0.7368 | 73.68% |
| P-glycoprotein substrate | - | 0.6972 | 69.72% |
| CYP3A4 substrate | + | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.6904 | 69.04% |
| CYP2C9 inhibition | - | 0.8246 | 82.46% |
| CYP2C19 inhibition | - | 0.7078 | 70.78% |
| CYP2D6 inhibition | - | 0.8634 | 86.34% |
| CYP1A2 inhibition | - | 0.5129 | 51.29% |
| CYP2C8 inhibition | - | 0.6211 | 62.11% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6974 | 69.74% |
| Eye corrosion | - | 0.9514 | 95.14% |
| Eye irritation | - | 0.8289 | 82.89% |
| Skin irritation | - | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.7078 | 70.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5811 | 58.11% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6655 | 66.55% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4741 | 47.41% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | - | 0.4788 | 47.88% |
| Androgen receptor binding | + | 0.7382 | 73.82% |
| Thyroid receptor binding | - | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.6654 | 66.54% |
| Aromatase binding | - | 0.6905 | 69.05% |
| PPAR gamma | + | 0.6605 | 66.05% |
| Honey bee toxicity | - | 0.8585 | 85.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.37% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.34% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.37% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.91% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.17% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.26% | 94.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.24% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.05% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101112135 |
| LOTUS | LTS0225845 |
| wikiData | Q105154387 |