4,7,8-Trihydroxy-12-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
| Internal ID | a965b5c2-c219-4a23-834e-b3f76ad97bef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4,7,8-trihydroxy-12-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O7/c1-7-22(30)20(5)27-23(34-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(31)28(6,33)14-13-21(29)16-25(32)35-26/h8-12,17,19-24,26-27,29-31,33H,7,13-16H2,1-6H3 |
| InChI Key | LTXWIJFJMWETHY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O7 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4,7,8-Trihydroxy-12-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/90112cb0-8576-11ee-9b40-47b427ffd96b.jpg "2D Structure of 4,7,8-Trihydroxy-12-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9487 | 94.87% |
| Caco-2 | - | 0.7947 | 79.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5812 | 58.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7746 | 77.46% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7003 | 70.03% |
| P-glycoprotein inhibitior | - | 0.4684 | 46.84% |
| P-glycoprotein substrate | + | 0.6013 | 60.13% |
| CYP3A4 substrate | + | 0.6666 | 66.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.5205 | 52.05% |
| CYP2C9 inhibition | - | 0.7671 | 76.71% |
| CYP2C19 inhibition | - | 0.6035 | 60.35% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | + | 0.4462 | 44.62% |
| CYP inhibitory promiscuity | - | 0.9337 | 93.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5125 | 51.25% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.6040 | 60.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7727 | 77.27% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.7612 | 76.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | + | 0.7405 | 74.05% |
| Androgen receptor binding | - | 0.5198 | 51.98% |
| Thyroid receptor binding | + | 0.5314 | 53.14% |
| Glucocorticoid receptor binding | + | 0.6606 | 66.06% |
| Aromatase binding | - | 0.4828 | 48.28% |
| PPAR gamma | + | 0.5230 | 52.30% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9292 | 92.92% |
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 | 98.84% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.83% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.94% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.62% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.20% | 83.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.82% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.74% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.56% | 98.59% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.60% | 85.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.89% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.43% | 90.17% |
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 | 73314272 |
| LOTUS | LTS0155223 |
| wikiData | Q104171312 |