(4S,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
| Internal ID | 94cc0295-be28-4997-b936-c47bb3be2a7a |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4S,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-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)CC=CC(C)(C)O |
| SMILES (Isomeric) | C/C/1=C/CCC(=C)[C@@H]2COC(=O)[C@H]([C@H]2CC1)C/C=C/C(C)(C)O |
| InChI | InChI=1S/C20H30O3/c1-14-7-5-8-15(2)18-13-23-19(21)17(16(18)11-10-14)9-6-12-20(3,4)22/h6-7,12,16-18,22H,2,5,8-11,13H2,1,3-4H3/b12-6+,14-7-/t16-,17+,18+/m1/s1 |
| InChI Key | ZZTRCQYPYKJCGX-OUGPJYFOSA-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 | 3.20 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4S,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/26ce5130-857d-11ee-9768-411f6f6c99b3.jpg "2D Structure of (4S,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-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 | + | 0.9764 | 97.64% |
| Caco-2 | + | 0.7307 | 73.07% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7626 | 76.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8547 | 85.47% |
| P-glycoprotein inhibitior | - | 0.7649 | 76.49% |
| P-glycoprotein substrate | - | 0.7823 | 78.23% |
| CYP3A4 substrate | + | 0.6039 | 60.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6507 | 65.07% |
| CYP2C9 inhibition | - | 0.6460 | 64.60% |
| CYP2C19 inhibition | - | 0.6404 | 64.04% |
| CYP2D6 inhibition | - | 0.8953 | 89.53% |
| CYP1A2 inhibition | + | 0.5821 | 58.21% |
| CYP2C8 inhibition | - | 0.5951 | 59.51% |
| CYP inhibitory promiscuity | - | 0.8621 | 86.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6730 | 67.30% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | - | 0.5593 | 55.93% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5105 | 51.05% |
| skin sensitisation | - | 0.5526 | 55.26% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6324 | 63.24% |
| Acute Oral Toxicity (c) | III | 0.7335 | 73.35% |
| Estrogen receptor binding | + | 0.5518 | 55.18% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | + | 0.6100 | 61.00% |
| Glucocorticoid receptor binding | + | 0.7215 | 72.15% |
| Aromatase binding | - | 0.7416 | 74.16% |
| PPAR gamma | - | 0.5106 | 51.06% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 98.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.49% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.96% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.57% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.77% | 90.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.22% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.56% | 95.89% |
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 | 101112136 |
| LOTUS | LTS0052319 |
| wikiData | Q105387046 |