(2,14,15,16-Tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl)methyl acetate
| Internal ID | 92489b7a-8585-4233-86ba-744cbbbfd2b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,14,15,16-tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O15/c1-13-27(37)45-21-10-19(11-39-14(2)31)8-9-20(36)28(7)23(26(30(13,21)38)44-18(6)35)29(12-40-29)25(43-17(5)34)22(41-15(3)32)24(28)42-16(4)33/h8-10,13,20-26,36,38H,11-12H2,1-7H3 |
| InChI Key | VHHJOKRKIJVREM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O15 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2,14,15,16-Tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/49468b50-85e3-11ee-8f52-9d92672c8fb8.jpg "2D Structure of (2,14,15,16-Tetraacetyloxy-3,12-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-9-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9598 | 95.98% |
| Caco-2 | - | 0.8018 | 80.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7242 | 72.42% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9102 | 91.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | + | 0.8661 | 86.61% |
| P-glycoprotein substrate | + | 0.6183 | 61.83% |
| CYP3A4 substrate | + | 0.6777 | 67.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.8877 | 88.77% |
| CYP2C9 inhibition | - | 0.8269 | 82.69% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.7514 | 75.14% |
| CYP2C8 inhibition | - | 0.6290 | 62.90% |
| CYP inhibitory promiscuity | - | 0.7563 | 75.63% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4674 | 46.74% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.6349 | 63.49% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5480 | 54.80% |
| skin sensitisation | - | 0.6881 | 68.81% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6162 | 61.62% |
| Acute Oral Toxicity (c) | III | 0.4283 | 42.83% |
| Estrogen receptor binding | + | 0.7709 | 77.09% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | + | 0.6115 | 61.15% |
| PPAR gamma | + | 0.7025 | 70.25% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9433 | 94.33% |
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 | 99.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.91% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.18% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.94% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.30% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.82% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.85% | 90.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.64% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73825262 |
| LOTUS | LTS0271355 |
| wikiData | Q105286435 |