[(1S,2R,3R,4R,7S,8Z,10R,12S,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] acetate
| Internal ID | 11521fbc-9e89-4b8f-946f-c0ba6a171bca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3R,4R,7S,8Z,10R,12S,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O12/c1-12-9-23-28(35,14(3)26(34)40-23)25(39-18(7)32)24-13(2)19(33)10-21(37-16(5)30)27(24,8)22(38-17(6)31)11-20(12)36-15(4)29/h9,13-14,19-25,33,35H,10-11H2,1-8H3/b12-9-/t13-,14-,19-,20+,21-,22-,23-,24+,25+,27+,28+/m0/s1 |
| InChI Key | RFOCFKAYHZWIJV-LZQYEFTRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O12 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,7S,8Z,10R,12S,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ef098e30-875e-11ee-ab06-8337f9d31cf2.jpg "2D Structure of [(1S,2R,3R,4R,7S,8Z,10R,12S,13R,14S,16S,17R)-2,12,14-triacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.7119 | 71.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6656 | 66.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8724 | 87.24% |
| P-glycoprotein inhibitior | + | 0.7675 | 76.75% |
| P-glycoprotein substrate | - | 0.5514 | 55.14% |
| CYP3A4 substrate | + | 0.6774 | 67.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.8714 | 87.14% |
| CYP2C9 inhibition | - | 0.9415 | 94.15% |
| CYP2C19 inhibition | - | 0.9264 | 92.64% |
| CYP2D6 inhibition | - | 0.9587 | 95.87% |
| CYP1A2 inhibition | - | 0.8038 | 80.38% |
| CYP2C8 inhibition | - | 0.6655 | 66.55% |
| CYP inhibitory promiscuity | - | 0.9360 | 93.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4653 | 46.53% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8769 | 87.69% |
| Skin irritation | + | 0.5125 | 51.25% |
| Skin corrosion | - | 0.8975 | 89.75% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5254 | 52.54% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | - | 0.7315 | 73.15% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5127 | 51.27% |
| Acute Oral Toxicity (c) | III | 0.3356 | 33.56% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.6453 | 64.53% |
| Thyroid receptor binding | + | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.6342 | 63.42% |
| PPAR gamma | + | 0.7300 | 73.00% |
| Honey bee toxicity | - | 0.6805 | 68.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 | 98.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.33% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.81% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.57% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.00% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.44% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.25% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.22% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.91% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.71% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.61% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.56% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.35% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.81% | 81.11% |
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 | 162914570 |
| LOTUS | LTS0153938 |
| wikiData | Q105235507 |