[(1S,2S,4S,6R,7S,13R,14R,16R,17S)-16-acetyloxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3S)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
| Internal ID | 5f9add82-60c1-4b86-9cce-c4ec0c43016c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [(1S,2S,4S,6R,7S,13R,14R,16R,17S)-16-acetyloxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3S)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O10/c1-13-7-18(37-14(2)30)26(35)28(5)17(13)9-21-29(6)20(10-23(33)39-21)27(4,11-19(24(28)29)38-15(3)31)25(34)16-8-22(32)36-12-16/h13,16-21,24H,7-12H2,1-6H3/t13-,16+,17+,18+,19-,20+,21?,24-,27-,28+,29-/m1/s1 |
| InChI Key | MDGXIAKLNVEGKI-CLPYPAOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,6R,7S,13R,14R,16R,17S)-16-acetyloxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3S)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/22307780-811b-11ee-92fd-65a943061aab.jpg "2D Structure of [(1S,2S,4S,6R,7S,13R,14R,16R,17S)-16-acetyloxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3S)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.7383 | 73.83% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7415 | 74.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8411 | 84.11% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9168 | 91.68% |
| P-glycoprotein inhibitior | + | 0.8165 | 81.65% |
| P-glycoprotein substrate | + | 0.5986 | 59.86% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.8529 | 85.29% |
| CYP2C9 inhibition | - | 0.9271 | 92.71% |
| CYP2C19 inhibition | - | 0.8858 | 88.58% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8649 | 86.49% |
| CYP2C8 inhibition | + | 0.5775 | 57.75% |
| CYP inhibitory promiscuity | - | 0.9160 | 91.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5861 | 58.61% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8777 | 87.77% |
| Skin irritation | - | 0.7501 | 75.01% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4139 | 41.39% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8698 | 86.98% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7511 | 75.11% |
| Acute Oral Toxicity (c) | III | 0.4761 | 47.61% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.7197 | 71.97% |
| Thyroid receptor binding | + | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.8044 | 80.44% |
| Aromatase binding | + | 0.6958 | 69.58% |
| PPAR gamma | + | 0.7420 | 74.20% |
| Honey bee toxicity | - | 0.6813 | 68.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.23% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.80% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.38% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.30% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.90% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.10% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.74% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.98% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.96% | 92.94% |
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 | 163186760 |
| LOTUS | LTS0019037 |
| wikiData | Q105161712 |