[2,14,15,16-Tetraacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
| Internal ID | 4d515b19-53ba-4006-9ed9-0b019f4f05bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2,14,15,16-tetraacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)COC)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C31H40O15/c1-14-28(37)46-22-11-20(12-39-8)9-10-21(41-15(2)32)29(7)24(27(31(14,22)38)45-19(6)36)30(13-40-30)26(44-18(5)35)23(42-16(3)33)25(29)43-17(4)34/h9-11,14,21-27,38H,12-13H2,1-8H3 |
| InChI Key | JVIRBPVSPYFSOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O15 |
| Molecular Weight | 652.60 g/mol |
| Exact Mass | 652.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2,14,15,16-Tetraacetyloxy-3-hydroxy-9-(methoxymethyl)-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/2023/11/72fa11a0-85a7-11ee-ae77-af098bb27f62.jpg "2D Structure of [2,14,15,16-Tetraacetyloxy-3-hydroxy-9-(methoxymethyl)-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 | + | 0.9560 | 95.60% |
| Caco-2 | - | 0.7664 | 76.64% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6473 | 64.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | + | 0.8861 | 88.61% |
| P-glycoprotein substrate | + | 0.6342 | 63.42% |
| CYP3A4 substrate | + | 0.6866 | 68.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.7604 | 76.04% |
| CYP2C9 inhibition | - | 0.7856 | 78.56% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.8182 | 81.82% |
| CYP2C8 inhibition | - | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.8536 | 85.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Danger | 0.4370 | 43.70% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.7202 | 72.02% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4926 | 49.26% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.6628 | 66.28% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6931 | 69.31% |
| Acute Oral Toxicity (c) | III | 0.4247 | 42.47% |
| Estrogen receptor binding | + | 0.7871 | 78.71% |
| Androgen receptor binding | + | 0.6737 | 67.37% |
| Thyroid receptor binding | + | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | + | 0.7488 | 74.88% |
| Aromatase binding | + | 0.6288 | 62.88% |
| PPAR gamma | + | 0.7320 | 73.20% |
| Honey bee toxicity | - | 0.7375 | 73.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8584 | 85.84% |
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 | 99.26% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.04% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.25% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.94% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.66% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.35% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.32% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.21% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.04% | 97.25% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.62% | 94.42% |
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 | 73837515 |
| LOTUS | LTS0120663 |
| wikiData | Q105135753 |