5-(4,6-Dimethyl-7-oxonon-5-en-2-yl)-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
| Internal ID | dccf4ddd-b9dc-4a07-95ec-d70d4312bc84 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 5-(4,6-dimethyl-7-oxonon-5-en-2-yl)-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O7/c1-9-29(36)25(6)18-21(2)19-26(7)33-27(8)31(38)22(3)14-15-28(35)13-11-10-12-23(4)32-24(5)16-17-34(39,41-32)20-30(37)40-33/h12,14-16,18,21-22,26-28,31-33,35,38-39H,9-11,13,17,19-20H2,1-8H3 |
| InChI Key | JNPVEFIKDSAQPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O7 |
| Molecular Weight | 574.80 g/mol |
| Exact Mass | 574.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-(4,6-Dimethyl-7-oxonon-5-en-2-yl)-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e141d9f0-7fee-11ee-8632-05ce82fbb5ed.jpg "2D Structure of 5-(4,6-Dimethyl-7-oxonon-5-en-2-yl)-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8850 | 88.50% |
| Caco-2 | - | 0.7874 | 78.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6965 | 69.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8061 | 80.61% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9105 | 91.05% |
| P-glycoprotein inhibitior | + | 0.7711 | 77.11% |
| P-glycoprotein substrate | + | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | + | 0.5364 | 53.64% |
| CYP2C9 inhibition | - | 0.9044 | 90.44% |
| CYP2C19 inhibition | - | 0.8834 | 88.34% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.9216 | 92.16% |
| CYP2C8 inhibition | + | 0.6483 | 64.83% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9515 | 95.15% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8422 | 84.22% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6615 | 66.15% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7843 | 78.43% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8167 | 81.67% |
| Acute Oral Toxicity (c) | III | 0.4866 | 48.66% |
| Estrogen receptor binding | + | 0.7031 | 70.31% |
| Androgen receptor binding | + | 0.5797 | 57.97% |
| Thyroid receptor binding | - | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.7228 | 72.28% |
| Aromatase binding | + | 0.5824 | 58.24% |
| PPAR gamma | + | 0.6331 | 63.31% |
| Honey bee toxicity | - | 0.7330 | 73.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8878 | 88.78% |
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 | 98.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.06% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.30% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.93% | 96.61% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.72% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.72% | 86.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.00% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.50% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.84% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.53% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.42% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.29% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.10% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.10% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
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 | 162949735 |
| LOTUS | LTS0111169 |
| wikiData | Q104169707 |