[2,15-Diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
| Internal ID | 7d0c0677-9d5c-477e-bbdf-a2fbbee66db2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2,15-diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O13/c1-11-23(33)39-17-8-15(9-27)6-7-16(36-12(2)28)24(5)19(22(26(11,17)34)38-14(4)30)25(10-35-25)21(32)18(20(24)31)37-13(3)29/h6-8,11,16-22,27,31-32,34H,9-10H2,1-5H3 |
| InChI Key | JSWVJKXNZNIPHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O13 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -1.31 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [2,15-Diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/30539790-850d-11ee-9d97-a37b4f3c5b48.jpg "2D Structure of [2,15-Diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8051 | 80.51% |
| Caco-2 | - | 0.7792 | 77.92% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6782 | 67.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8332 | 83.32% |
| P-glycoprotein inhibitior | + | 0.7237 | 72.37% |
| P-glycoprotein substrate | + | 0.5848 | 58.48% |
| CYP3A4 substrate | + | 0.6743 | 67.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.8606 | 86.06% |
| CYP2C9 inhibition | - | 0.7603 | 76.03% |
| CYP2C19 inhibition | - | 0.8250 | 82.50% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.8113 | 81.13% |
| CYP2C8 inhibition | - | 0.6884 | 68.84% |
| CYP inhibitory promiscuity | - | 0.6128 | 61.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.5314 | 53.14% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6105 | 61.05% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5018 | 50.18% |
| skin sensitisation | - | 0.7917 | 79.17% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6804 | 68.04% |
| Acute Oral Toxicity (c) | III | 0.4096 | 40.96% |
| Estrogen receptor binding | + | 0.7590 | 75.90% |
| Androgen receptor binding | + | 0.6488 | 64.88% |
| Thyroid receptor binding | + | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.7755 | 77.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8310 | 83.10% |
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 | 96.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.96% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.80% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.41% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.08% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.69% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.03% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72968359 |
| LOTUS | LTS0269625 |
| wikiData | Q105134625 |