(3S,4S,5S)-3-[(1E,3E,5S,6R)-5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl]-4-methyl-5-[(2E,4E,6R)-6-methyldeca-2,4-dien-2-yl]oxolan-2-one
| Internal ID | a68b725b-176d-4918-9ae9-193ad72c7c82 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3S,4S,5S)-3-[(1E,3E,5S,6R)-5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl]-4-methyl-5-[(2E,4E,6R)-6-methyldeca-2,4-dien-2-yl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O4/c1-8-9-11-17(2)12-10-13-19(4)25-21(6)23(26(29)30-25)16-18(3)14-15-24(28)20(5)22(7)27/h10,12-17,20-21,23-25,28H,8-9,11H2,1-7H3/b12-10+,15-14+,18-16+,19-13+/t17-,20+,21+,23+,24+,25-/m1/s1 |
| InChI Key | BRWLVJDGMFALOU-KQXOLJHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S)-3-[(1E,3E,5S,6R)-5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl]-4-methyl-5-[(2E,4E,6R)-6-methyldeca-2,4-dien-2-yl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b8bebaf0-8667-11ee-aee7-c150bf85bc8c.jpg "2D Structure of (3S,4S,5S)-3-[(1E,3E,5S,6R)-5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl]-4-methyl-5-[(2E,4E,6R)-6-methyldeca-2,4-dien-2-yl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.5446 | 54.46% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6220 | 62.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | + | 0.7071 | 70.71% |
| P-glycoprotein substrate | + | 0.6116 | 61.16% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.7807 | 78.07% |
| CYP2C9 inhibition | - | 0.7898 | 78.98% |
| CYP2C19 inhibition | - | 0.7336 | 73.36% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | - | 0.5149 | 51.49% |
| CYP2C8 inhibition | - | 0.8063 | 80.63% |
| CYP inhibitory promiscuity | - | 0.8384 | 83.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9539 | 95.39% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | + | 0.6362 | 63.62% |
| Skin corrosion | - | 0.8230 | 82.30% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7155 | 71.55% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7227 | 72.27% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5648 | 56.48% |
| Acute Oral Toxicity (c) | III | 0.6435 | 64.35% |
| Estrogen receptor binding | + | 0.6610 | 66.10% |
| Androgen receptor binding | - | 0.6026 | 60.26% |
| Thyroid receptor binding | + | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.5587 | 55.87% |
| Aromatase binding | + | 0.5714 | 57.14% |
| PPAR gamma | + | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9655 | 96.55% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.86% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.48% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.43% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.29% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.11% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.34% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.16% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.90% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.84% | 91.19% |
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 | 163039701 |
| LOTUS | LTS0166410 |
| wikiData | Q104945060 |