[5-Hydroxy-6-(1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
| Internal ID | d8b6e16d-c398-4c0a-912b-2490d98b7392 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [5-hydroxy-6-(1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CC(C12C(C=C(C(=O)C1O2)COC(=O)C)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CC(C12C(C=C(C(=O)C1O2)COC(=O)C)O)O)C)C)C |
| InChI | InChI=1S/C24H34O6/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(26)24-21(27)13-19(14-29-18(5)25)22(28)23(24)30-24/h8,10,12-13,20-21,23,26-27H,6-7,9,11,14H2,1-5H3 |
| InChI Key | OUUYOSHMEUTHAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-6-(1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fc3a50c0-855f-11ee-8950-b3aa1555d55f.jpg "2D Structure of [5-Hydroxy-6-(1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8428 | 84.28% |
| Caco-2 | - | 0.6186 | 61.86% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7844 | 78.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8987 | 89.87% |
| P-glycoprotein inhibitior | + | 0.5829 | 58.29% |
| P-glycoprotein substrate | - | 0.8387 | 83.87% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.7997 | 79.97% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.8838 | 88.38% |
| CYP2C9 inhibition | - | 0.5443 | 54.43% |
| CYP2C19 inhibition | - | 0.7628 | 76.28% |
| CYP2D6 inhibition | - | 0.8983 | 89.83% |
| CYP1A2 inhibition | - | 0.6984 | 69.84% |
| CYP2C8 inhibition | - | 0.7645 | 76.45% |
| CYP inhibitory promiscuity | - | 0.8851 | 88.51% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6690 | 66.90% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9358 | 93.58% |
| Skin irritation | - | 0.6250 | 62.50% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6369 | 63.69% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7353 | 73.53% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6281 | 62.81% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6722 | 67.22% |
| Acute Oral Toxicity (c) | III | 0.5332 | 53.32% |
| Estrogen receptor binding | + | 0.7120 | 71.20% |
| Androgen receptor binding | + | 0.6215 | 62.15% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7397 | 73.97% |
| Aromatase binding | + | 0.5417 | 54.17% |
| PPAR gamma | + | 0.6650 | 66.50% |
| Honey bee toxicity | - | 0.7485 | 74.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 96.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.40% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.36% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.11% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.38% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.50% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85141338 |
| LOTUS | LTS0041996 |
| wikiData | Q105200455 |