5-(3,9-Dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione
| Internal ID | cb9fee64-0ba3-4e43-a3e7-5b8a04917583 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 5-(3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione |
| SMILES (Canonical) | CCC1=C2CC(=O)OC(CC=C(CC(C1=O)(O2)C)C)C(C)C(C(C)CC(=CC(C)C(C(C)C(=O)CC)O)C)O |
| SMILES (Isomeric) | CCC1=C2CC(=O)OC(CC=C(CC(C1=O)(O2)C)C)C(C)C(C(C)CC(=CC(C)C(C(C)C(=O)CC)O)C)O |
| InChI | InChI=1S/C32H50O7/c1-10-24-27-16-28(34)38-26(13-12-18(3)17-32(9,39-27)31(24)37)23(8)30(36)21(6)15-19(4)14-20(5)29(35)22(7)25(33)11-2/h12,14,20-23,26,29-30,35-36H,10-11,13,15-17H2,1-9H3 |
| InChI Key | JJBKBNZVPPRXII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O7 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 5-(3,9-Dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/35e7b830-80b5-11ee-a3aa-7fbe6eb7b3aa.jpg "2D Structure of 5-(3,9-Dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl)-12-ethyl-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.7329 | 73.29% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7124 | 71.24% |
| OATP2B1 inhibitior | - | 0.7245 | 72.45% |
| OATP1B1 inhibitior | + | 0.8404 | 84.04% |
| OATP1B3 inhibitior | + | 0.9016 | 90.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | + | 0.8160 | 81.60% |
| P-glycoprotein substrate | + | 0.5281 | 52.81% |
| CYP3A4 substrate | + | 0.6759 | 67.59% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | + | 0.6432 | 64.32% |
| CYP2C9 inhibition | - | 0.7416 | 74.16% |
| CYP2C19 inhibition | - | 0.7202 | 72.02% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.6616 | 66.16% |
| CYP2C8 inhibition | + | 0.6691 | 66.91% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4512 | 45.12% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | + | 0.5679 | 56.79% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4788 | 47.88% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5541 | 55.41% |
| skin sensitisation | - | 0.8237 | 82.37% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5431 | 54.31% |
| Acute Oral Toxicity (c) | II | 0.3692 | 36.92% |
| Estrogen receptor binding | + | 0.7449 | 74.49% |
| Androgen receptor binding | + | 0.6208 | 62.08% |
| Thyroid receptor binding | - | 0.5155 | 51.55% |
| Glucocorticoid receptor binding | + | 0.7494 | 74.94% |
| Aromatase binding | + | 0.6499 | 64.99% |
| PPAR gamma | + | 0.5620 | 56.20% |
| Honey bee toxicity | - | 0.7501 | 75.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 98.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.06% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.42% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.38% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.37% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.82% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.19% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.80% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.38% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.22% | 96.77% |
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 | 139587091 |
| LOTUS | LTS0003137 |
| wikiData | Q77521305 |