1-[2,3-Dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
| Internal ID | 67286b65-f24b-4074-b577-0f4e16cc7b4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3 |
| InChI Key | KFNGKYUGHHQDEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O4 |
| Molecular Weight | 598.90 g/mol |
| Exact Mass | 598.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 9.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 1-[2,3-Dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6a9821b0-8526-11ee-91cd-05be331d4605.jpg "2D Structure of 1-[2,3-Dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.8124 | 81.24% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7304 | 73.04% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9744 | 97.44% |
| P-glycoprotein inhibitior | + | 0.8233 | 82.33% |
| P-glycoprotein substrate | + | 0.6165 | 61.65% |
| CYP3A4 substrate | + | 0.6955 | 69.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.6995 | 69.95% |
| CYP2C9 inhibition | - | 0.8336 | 83.36% |
| CYP2C19 inhibition | - | 0.7713 | 77.13% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.8716 | 87.16% |
| CYP2C8 inhibition | + | 0.5891 | 58.91% |
| CYP inhibitory promiscuity | - | 0.8547 | 85.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.5896 | 58.96% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.5440 | 54.40% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8351 | 83.51% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5123 | 51.23% |
| skin sensitisation | - | 0.5689 | 56.89% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6441 | 64.41% |
| Acute Oral Toxicity (c) | II | 0.3711 | 37.11% |
| Estrogen receptor binding | + | 0.8479 | 84.79% |
| Androgen receptor binding | + | 0.6947 | 69.47% |
| Thyroid receptor binding | + | 0.6914 | 69.14% |
| Glucocorticoid receptor binding | + | 0.7626 | 76.26% |
| Aromatase binding | + | 0.5713 | 57.13% |
| PPAR gamma | + | 0.7310 | 73.10% |
| Honey bee toxicity | - | 0.7081 | 70.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.65% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.78% | 97.79% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.10% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.87% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.33% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.32% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.31% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.78% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.37% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.23% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.02% | 94.73% |
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 | 74052708 |
| LOTUS | LTS0219160 |
| wikiData | Q105140485 |