[(1S,2S,3S,4R,7R,8R,10E,12R,13S,14R,15S,16R,17R)-2,14,15,16-tetraacetyloxy-8-chloro-3-hydroxy-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 | fcbac935-db4f-4776-9bde-e62d70fd0029 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7R,8R,10E,12R,13S,14R,15S,16R,17R)-2,14,15,16-tetraacetyloxy-8-chloro-3-hydroxy-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)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]2[C@]1([C@H]([C@@H]3[C@@]([C@@H](/C=C/C(=C)[C@H]2Cl)OC(=O)C)([C@H]([C@@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C30H37ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h9-10,13,19-26,38H,1,11H2,2-8H3/b10-9+/t13-,19+,20+,21-,22+,23-,24-,25+,26-,28+,29-,30+/m0/s1 |
| InChI Key | CMKNGEIJCJJGAQ-LYRARWMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H37ClO14 |
| Molecular Weight | 657.10 g/mol |
| Exact Mass | 656.1871835 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7R,8R,10E,12R,13S,14R,15S,16R,17R)-2,14,15,16-tetraacetyloxy-8-chloro-3-hydroxy-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/f186f6d0-83d9-11ee-b1c1-7bf671dea44e.jpg "2D Structure of [(1S,2S,3S,4R,7R,8R,10E,12R,13S,14R,15S,16R,17R)-2,14,15,16-tetraacetyloxy-8-chloro-3-hydroxy-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 | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.7897 | 78.97% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6339 | 63.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8373 | 83.73% |
| OATP1B3 inhibitior | + | 0.8920 | 89.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8831 | 88.31% |
| P-glycoprotein inhibitior | + | 0.8279 | 82.79% |
| P-glycoprotein substrate | - | 0.5060 | 50.60% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.7136 | 71.36% |
| CYP2C9 inhibition | - | 0.7974 | 79.74% |
| CYP2C19 inhibition | - | 0.7233 | 72.33% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | - | 0.5867 | 58.67% |
| CYP inhibitory promiscuity | - | 0.7928 | 79.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8525 | 85.25% |
| Carcinogenicity (trinary) | Danger | 0.5198 | 51.98% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.8972 | 89.72% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6785 | 67.85% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | - | 0.5269 | 52.69% |
| skin sensitisation | - | 0.6796 | 67.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5984 | 59.84% |
| Acute Oral Toxicity (c) | III | 0.4981 | 49.81% |
| Estrogen receptor binding | + | 0.7678 | 76.78% |
| Androgen receptor binding | + | 0.6633 | 66.33% |
| Thyroid receptor binding | + | 0.6251 | 62.51% |
| Glucocorticoid receptor binding | + | 0.7154 | 71.54% |
| Aromatase binding | + | 0.6419 | 64.19% |
| PPAR gamma | + | 0.7444 | 74.44% |
| Honey bee toxicity | - | 0.5974 | 59.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 97.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.75% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.58% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.61% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.93% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.56% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.97% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.39% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162912454 |
| LOTUS | LTS0172785 |
| wikiData | Q104964798 |