[(1S,2S,3R,4R,7R,8S,12S,13S,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] butanoate
| Internal ID | 8555fe3e-f594-4054-b51c-2f1fd87d3492 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7R,8S,12S,13S,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39ClO10/c1-7-8-20(32)38-18-10-9-14(2)21(29)23-28(34,15(3)25(33)39-23)24(37-17(5)31)22-26(18,6)19(36-16(4)30)11-12-27(22)13-35-27/h15,18-19,21-24,34H,2,7-13H2,1,3-6H3/t15-,18-,19-,21-,22+,23-,24-,26+,27-,28-/m0/s1 |
| InChI Key | FEADIBNCSZHHLW-UNZVDUFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H39ClO10 |
| Molecular Weight | 571.10 g/mol |
| Exact Mass | 570.2231751 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,7R,8S,12S,13S,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b98f7de0-858d-11ee-9680-8bd70f5cef42.jpg "2D Structure of [(1S,2S,3R,4R,7R,8S,12S,13S,14S,17R)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6964 | 69.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8005 | 80.05% |
| OATP1B3 inhibitior | + | 0.8611 | 86.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9268 | 92.68% |
| P-glycoprotein inhibitior | + | 0.7401 | 74.01% |
| P-glycoprotein substrate | + | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.7160 | 71.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.7007 | 70.07% |
| CYP2C9 inhibition | - | 0.7347 | 73.47% |
| CYP2C19 inhibition | - | 0.8015 | 80.15% |
| CYP2D6 inhibition | - | 0.8888 | 88.88% |
| CYP1A2 inhibition | - | 0.7241 | 72.41% |
| CYP2C8 inhibition | + | 0.6164 | 61.64% |
| CYP inhibitory promiscuity | - | 0.8798 | 87.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8682 | 86.82% |
| Carcinogenicity (trinary) | Non-required | 0.4399 | 43.99% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9110 | 91.10% |
| Skin irritation | - | 0.5553 | 55.53% |
| Skin corrosion | - | 0.9051 | 90.51% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3836 | 38.36% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5644 | 56.44% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7076 | 70.76% |
| Acute Oral Toxicity (c) | III | 0.5646 | 56.46% |
| Estrogen receptor binding | + | 0.8168 | 81.68% |
| Androgen receptor binding | + | 0.6432 | 64.32% |
| Thyroid receptor binding | - | 0.5079 | 50.79% |
| Glucocorticoid receptor binding | + | 0.7775 | 77.75% |
| Aromatase binding | + | 0.7131 | 71.31% |
| PPAR gamma | + | 0.7565 | 75.65% |
| Honey bee toxicity | - | 0.6852 | 68.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.85% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.76% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.30% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.68% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.21% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.05% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.26% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.70% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.49% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.30% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.38% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.82% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.59% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.01% | 89.50% |
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 | 163103954 |
| LOTUS | LTS0183101 |
| wikiData | Q104993890 |