[(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
| Internal ID | 6051a402-c19a-4fdd-a99d-9fe3d571b13a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate |
| SMILES (Canonical) | CC1=CC2C3(C(C4C(C=CC(C4(C)O)O)(C(C(C1)OC(=O)C)OC(=O)C)C)OC(=O)C)C(O3)(C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]3([C@@H]([C@@H]4[C@](C=C[C@H]([C@@]4(C)O)O)([C@H]([C@@H](C1)OC(=O)C)OC(=O)C)C)OC(=O)C)[C@@](O3)(C(=O)O2)C |
| InChI | InChI=1S/C26H34O11/c1-12-10-16(33-13(2)27)20(34-14(3)28)23(5)9-8-17(30)24(6,32)19(23)21(35-15(4)29)26-18(11-12)36-22(31)25(26,7)37-26/h8-9,11,16-21,30,32H,10H2,1-7H3/b12-11-/t16-,17-,18+,19-,20+,21-,23+,24-,25+,26+/m1/s1 |
| InChI Key | KXSWYMYTFOKGHQ-FGHKBRTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ff3bc920-82ea-11ee-ac14-7385c7b41108.jpg "2D Structure of [(1S,2R,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9300 | 93.00% |
| Caco-2 | - | 0.6916 | 69.16% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6908 | 69.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.7214 | 72.14% |
| P-glycoprotein substrate | - | 0.5698 | 56.98% |
| CYP3A4 substrate | + | 0.6530 | 65.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.6363 | 63.63% |
| CYP2C9 inhibition | - | 0.8966 | 89.66% |
| CYP2C19 inhibition | - | 0.8684 | 86.84% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.8644 | 86.44% |
| CYP2C8 inhibition | - | 0.6376 | 63.76% |
| CYP inhibitory promiscuity | - | 0.8544 | 85.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4859 | 48.59% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.6287 | 62.87% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5917 | 59.17% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.7484 | 74.84% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6990 | 69.90% |
| Acute Oral Toxicity (c) | III | 0.4022 | 40.22% |
| Estrogen receptor binding | + | 0.7616 | 76.16% |
| Androgen receptor binding | + | 0.6798 | 67.98% |
| Thyroid receptor binding | + | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | + | 0.7336 | 73.36% |
| Aromatase binding | + | 0.6443 | 64.43% |
| PPAR gamma | + | 0.6883 | 68.83% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.9327 | 93.27% |
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 | 94.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.65% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.97% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.68% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.61% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.01% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10649682 |
| LOTUS | LTS0176889 |
| wikiData | Q105147499 |