(4E,4aS,6Z,8S,11aR)-8-hydroxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,8,9,10,11a-hexahydrocyclonona[c]pyran-1-one
| Internal ID | 7c951331-6c06-4af8-8c1f-3a4b378d3248 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4E,4aS,6Z,8S,11aR)-8-hydroxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,8,9,10,11a-hexahydrocyclonona[c]pyran-1-one |
| SMILES (Canonical) | CC1=CCC2C(C(=C)CCC1O)C(=O)OCC2=CC=CC(C)C |
| SMILES (Isomeric) | C/C/1=C/C[C@H]\2[C@H](C(=C)CC[C@@H]1O)C(=O)OC/C2=C/C=C/C(C)C |
| InChI | InChI=1S/C20H28O3/c1-13(2)6-5-7-16-12-23-20(22)19-15(4)9-11-18(21)14(3)8-10-17(16)19/h5-8,13,17-19,21H,4,9-12H2,1-3H3/b6-5+,14-8-,16-7-/t17-,18+,19+/m1/s1 |
| InChI Key | CESYOGHUMOKCJR-PBWRGHPLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4E,4aS,6Z,8S,11aR)-8-hydroxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,8,9,10,11a-hexahydrocyclonona[c]pyran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b976ad10-8485-11ee-a0bd-91e6c787d3e2.jpg "2D Structure of (4E,4aS,6Z,8S,11aR)-8-hydroxy-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enylidene]-4a,5,8,9,10,11a-hexahydrocyclonona[c]pyran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.7380 | 73.80% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8437 | 84.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8108 | 81.08% |
| P-glycoprotein inhibitior | - | 0.7910 | 79.10% |
| P-glycoprotein substrate | - | 0.7621 | 76.21% |
| CYP3A4 substrate | + | 0.5768 | 57.68% |
| CYP2C9 substrate | - | 0.8964 | 89.64% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.7759 | 77.59% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | - | 0.7156 | 71.56% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | - | 0.5961 | 59.61% |
| CYP2C8 inhibition | - | 0.7218 | 72.18% |
| CYP inhibitory promiscuity | - | 0.9674 | 96.74% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7202 | 72.02% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.8703 | 87.03% |
| Skin irritation | - | 0.6184 | 61.84% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4802 | 48.02% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6498 | 64.98% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6333 | 63.33% |
| Acute Oral Toxicity (c) | III | 0.6426 | 64.26% |
| Estrogen receptor binding | + | 0.5675 | 56.75% |
| Androgen receptor binding | - | 0.6026 | 60.26% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | - | 0.7378 | 73.78% |
| PPAR gamma | - | 0.5115 | 51.15% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9555 | 95.55% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.03% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.76% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.74% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.57% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.51% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.85% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10710532 |
| LOTUS | LTS0231978 |
| wikiData | Q104956036 |