[(1S,3R,14R,15S,18S,19R,20R,21R,22R,23S,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.01,21.03,24.08,13]hexacosa-8(13),9,11-trien-21-yl]methyl acetate
| Internal ID | fe535703-21d8-43e2-b7f6-0e47d6021102 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,3R,14R,15S,18S,19R,20R,21R,22R,23S,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.01,21.03,24.08,13]hexacosa-8(13),9,11-trien-21-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H49NO18/c1-17-18(2)34(47)57-31-29(53-21(5)43)33(56-24(8)46)38(16-51-19(3)41)32(55-23(7)45)28(52-20(4)42)26-30(54-22(6)44)39(38,37(31,10)49)58-36(26,9)13-15-50-35(48)25-12-11-14-40-27(17)25/h11-12,14,17-18,26,28-33,49H,13,15-16H2,1-10H3/t17-,18+,26-,28+,29+,30-,31+,32+,33+,36-,37+,38-,39+/m1/s1 |
| InChI Key | PZQGGMVNIWFXMH-LHDZWRPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H49NO18 |
| Molecular Weight | 819.80 g/mol |
| Exact Mass | 819.29496371 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,14R,15S,18S,19R,20R,21R,22R,23S,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.01,21.03,24.08,13]hexacosa-8(13),9,11-trien-21-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c938ef60-8054-11ee-98bb-f90880a5a0ab.jpg "2D Structure of [(1S,3R,14R,15S,18S,19R,20R,21R,22R,23S,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,14,15,26-tetramethyl-7,16-dioxo-2,6,17-trioxa-12-azapentacyclo[16.7.1.01,21.03,24.08,13]hexacosa-8(13),9,11-trien-21-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8439 | 84.39% |
| Caco-2 | - | 0.8447 | 84.47% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6422 | 64.22% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.8314 | 83.14% |
| P-glycoprotein substrate | + | 0.6822 | 68.22% |
| CYP3A4 substrate | + | 0.7119 | 71.19% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.8166 | 81.66% |
| CYP2C9 inhibition | - | 0.7646 | 76.46% |
| CYP2C19 inhibition | - | 0.7328 | 73.28% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.6321 | 63.21% |
| CYP2C8 inhibition | + | 0.5751 | 57.51% |
| CYP inhibitory promiscuity | - | 0.7070 | 70.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5168 | 51.68% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7932 | 79.32% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4202 | 42.02% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7528 | 75.28% |
| Acute Oral Toxicity (c) | III | 0.5396 | 53.96% |
| Estrogen receptor binding | + | 0.7921 | 79.21% |
| Androgen receptor binding | + | 0.7422 | 74.22% |
| Thyroid receptor binding | + | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | + | 0.7196 | 71.96% |
| Aromatase binding | + | 0.6536 | 65.36% |
| PPAR gamma | + | 0.7653 | 76.53% |
| Honey bee toxicity | - | 0.7400 | 74.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.7349 | 73.49% |
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 | 98.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.43% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.62% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.36% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.82% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.88% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.77% | 82.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.47% | 94.80% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.78% | 94.42% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.86% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.86% | 93.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 83.26% | 97.50% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.12% | 92.51% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.98% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.53% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
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 | 162912123 |
| LOTUS | LTS0007600 |
| wikiData | Q105217078 |