[(1S,2R,3R,4R,7R,8S,12S,13S,16S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadecan-16-yl] butanoate
| Internal ID | cb74320c-e62a-4ef9-8030-ea58fc14e8c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3R,4R,7R,8S,12S,13S,16S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadecan-16-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H43ClO10/c1-8-10-21(33)39-19-13-14-27(6)18(38-20(32)9-2)12-11-15(3)22(30)24-29(36,16(4)26(34)40-24)25(37-17(5)31)23(27)28(19,7)35/h16,18-19,22-25,35-36H,3,8-14H2,1-2,4-7H3/t16-,18-,19-,22-,23+,24-,25+,27+,28+,29-/m0/s1 |
| InChI Key | RKVCAWZEEMZYIQ-FBJPCBCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H43ClO10 |
| Molecular Weight | 587.10 g/mol |
| Exact Mass | 586.2544753 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,7R,8S,12S,13S,16S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadecan-16-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/72782af0-8830-11ee-a2bd-050de6a83ac2.jpg "2D Structure of [(1S,2R,3R,4R,7R,8S,12S,13S,16S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadecan-16-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.7619 | 76.19% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7024 | 70.24% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | - | 0.2984 | 29.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8683 | 86.83% |
| P-glycoprotein inhibitior | + | 0.7242 | 72.42% |
| P-glycoprotein substrate | + | 0.5467 | 54.67% |
| CYP3A4 substrate | + | 0.7360 | 73.60% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | + | 0.5254 | 52.54% |
| CYP2C9 inhibition | - | 0.6482 | 64.82% |
| CYP2C19 inhibition | - | 0.6174 | 61.74% |
| CYP2D6 inhibition | - | 0.8466 | 84.66% |
| CYP1A2 inhibition | - | 0.5948 | 59.48% |
| CYP2C8 inhibition | + | 0.5983 | 59.83% |
| CYP inhibitory promiscuity | - | 0.7443 | 74.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8782 | 87.82% |
| Carcinogenicity (trinary) | Non-required | 0.4817 | 48.17% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3952 | 39.52% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6269 | 62.69% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6499 | 64.99% |
| Acute Oral Toxicity (c) | II | 0.3803 | 38.03% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.6292 | 62.92% |
| Thyroid receptor binding | - | 0.5144 | 51.44% |
| Glucocorticoid receptor binding | + | 0.7527 | 75.27% |
| Aromatase binding | + | 0.7605 | 76.05% |
| PPAR gamma | + | 0.6866 | 68.66% |
| Honey bee toxicity | - | 0.6979 | 69.79% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.10% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.56% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.11% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.82% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.16% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.10% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.11% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.37% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.26% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.16% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 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 | 163105832 |
| LOTUS | LTS0035769 |
| wikiData | Q105239279 |