[(1S,2S,3S,4S,7S,8Z,11R,12S,13R,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
| Internal ID | d7911e50-1664-43d9-9f3b-d10a9b3977f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4S,7S,8Z,11R,12S,13R,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate |
| SMILES (Canonical) | CC1=CC2C(C(C3C(C=CC(C3(C)O)O)(C(C(C1)OC(=O)C)O)C)OC(=O)C)(C(C(=O)O2)(C)O)O |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]([C@H]([C@@H]3[C@@](C=C[C@H]([C@@]3(C)O)O)([C@@H]([C@@H](C1)OC(=O)C)O)C)OC(=O)C)([C@](C(=O)O2)(C)O)O |
| InChI | InChI=1S/C24H34O11/c1-11-9-14(33-12(2)25)18(28)21(4)8-7-15(27)22(5,30)17(21)19(34-13(3)26)24(32)16(10-11)35-20(29)23(24,6)31/h7-8,10,14-19,27-28,30-32H,9H2,1-6H3/b11-10-/t14-,15-,16+,17-,18-,19+,21-,22-,23-,24+/m1/s1 |
| InChI Key | YTZFJBSCTCHJJN-AEVDSXDTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O11 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.73 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,7S,8Z,11R,12S,13R,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b94aea20-8643-11ee-ad86-b3ecea4b927b.jpg "2D Structure of [(1S,2S,3S,4S,7S,8Z,11R,12S,13R,16R,17S)-2-acetyloxy-3,4,12,16,17-pentahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9654 | 96.54% |
| Caco-2 | - | 0.7611 | 76.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6813 | 68.13% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6683 | 66.83% |
| P-glycoprotein inhibitior | - | 0.4600 | 46.00% |
| P-glycoprotein substrate | - | 0.5971 | 59.71% |
| CYP3A4 substrate | + | 0.6510 | 65.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.7361 | 73.61% |
| CYP2C9 inhibition | - | 0.8772 | 87.72% |
| CYP2C19 inhibition | - | 0.8842 | 88.42% |
| CYP2D6 inhibition | - | 0.9641 | 96.41% |
| CYP1A2 inhibition | - | 0.7755 | 77.55% |
| CYP2C8 inhibition | - | 0.7049 | 70.49% |
| CYP inhibitory promiscuity | - | 0.9068 | 90.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4205 | 42.05% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.6216 | 62.16% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6819 | 68.19% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7282 | 72.82% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7695 | 76.95% |
| Acute Oral Toxicity (c) | III | 0.3916 | 39.16% |
| Estrogen receptor binding | + | 0.7493 | 74.93% |
| Androgen receptor binding | + | 0.6725 | 67.25% |
| Thyroid receptor binding | + | 0.5736 | 57.36% |
| Glucocorticoid receptor binding | + | 0.7161 | 71.61% |
| Aromatase binding | + | 0.7132 | 71.32% |
| PPAR gamma | + | 0.5904 | 59.04% |
| Honey bee toxicity | - | 0.7264 | 72.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.28% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.16% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
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 | 162929425 |
| LOTUS | LTS0115319 |
| wikiData | Q105362425 |