(2,14,15-Triacetyloxy-8-chloro-3,16-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl) acetate
| Internal ID | f03b4d0a-af29-4aa1-b8e4-fba74c126def |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,14,15-triacetyloxy-8-chloro-3,16-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl) acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(C=CC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)O)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C(C(C=CC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)O)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C28H35ClO13/c1-11-8-9-17(38-13(3)30)26(7)20(24(41-16(6)33)28(36)12(2)25(35)42-22(28)18(11)29)27(10-37-27)21(34)19(39-14(4)31)23(26)40-15(5)32/h8-9,12,17-24,34,36H,1,10H2,2-7H3 |
| InChI Key | WWLRXQAHNLSCLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35ClO13 |
| Molecular Weight | 615.00 g/mol |
| Exact Mass | 614.1766189 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2,14,15-Triacetyloxy-8-chloro-3,16-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/263be280-85ae-11ee-ad3f-0b75e3e86d01.jpg "2D Structure of (2,14,15-Triacetyloxy-8-chloro-3,16-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.7907 | 79.07% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7055 | 70.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8486 | 84.86% |
| P-glycoprotein inhibitior | + | 0.7642 | 76.42% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.7948 | 79.48% |
| CYP2C9 inhibition | - | 0.7554 | 75.54% |
| CYP2C19 inhibition | - | 0.7185 | 71.85% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.7366 | 73.66% |
| CYP2C8 inhibition | - | 0.5783 | 57.83% |
| CYP inhibitory promiscuity | - | 0.7077 | 70.77% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8925 | 89.25% |
| Carcinogenicity (trinary) | Danger | 0.4697 | 46.97% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | - | 0.6717 | 67.17% |
| Skin corrosion | - | 0.9056 | 90.56% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6422 | 64.22% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | - | 0.7574 | 75.74% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.5094 | 50.94% |
| Estrogen receptor binding | + | 0.7367 | 73.67% |
| Androgen receptor binding | + | 0.6681 | 66.81% |
| Thyroid receptor binding | + | 0.6143 | 61.43% |
| Glucocorticoid receptor binding | + | 0.7030 | 70.30% |
| Aromatase binding | + | 0.6224 | 62.24% |
| PPAR gamma | + | 0.7140 | 71.40% |
| Honey bee toxicity | - | 0.5959 | 59.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 97.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.25% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.24% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.08% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.85% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.38% | 94.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.18% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72744150 |
| LOTUS | LTS0165809 |
| wikiData | Q105314131 |