[(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-tetraacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
| Internal ID | 3b9aae4c-55e8-4fe9-a064-cd695d5003f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-tetraacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H46O16/c1-16(2)12-26(41)51-27-29(47-20(6)38)33(9)24(46-19(5)37)11-10-23(14-44-18(4)36)13-25-35(43,17(3)32(42)50-25)31(49-22(8)40)28(33)34(15-45-34)30(27)48-21(7)39/h10-11,13,16-17,24-25,27-31,43H,12,14-15H2,1-9H3/b11-10-,23-13+/t17-,24-,25-,27+,28+,29-,30+,31-,33+,34-,35-/m0/s1 |
| InChI Key | FSBIXPFPBXUGFK-VRMIFNERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H46O16 |
| Molecular Weight | 722.70 g/mol |
| Exact Mass | 722.27858538 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-tetraacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/05e88540-8611-11ee-928e-add195c58ec0.jpg "2D Structure of [(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-tetraacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | - | 0.8162 | 81.62% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 0.7180 | 71.80% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.8739 | 87.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9823 | 98.23% |
| P-glycoprotein inhibitior | + | 0.8725 | 87.25% |
| P-glycoprotein substrate | + | 0.6953 | 69.53% |
| CYP3A4 substrate | + | 0.6944 | 69.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.8385 | 83.85% |
| CYP2C9 inhibition | - | 0.7871 | 78.71% |
| CYP2C19 inhibition | - | 0.8172 | 81.72% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8068 | 80.68% |
| CYP2C8 inhibition | + | 0.4510 | 45.10% |
| CYP inhibitory promiscuity | - | 0.8798 | 87.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4550 | 45.50% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4131 | 41.31% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5376 | 53.76% |
| skin sensitisation | - | 0.6377 | 63.77% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.4136 | 41.36% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.7076 | 70.76% |
| Thyroid receptor binding | + | 0.5333 | 53.33% |
| Glucocorticoid receptor binding | + | 0.7822 | 78.22% |
| Aromatase binding | + | 0.6495 | 64.95% |
| PPAR gamma | + | 0.7233 | 72.33% |
| Honey bee toxicity | - | 0.7097 | 70.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9532 | 95.32% |
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 | 98.88% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.94% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.68% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.91% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.18% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.07% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.66% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.62% | 90.08% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.19% | 82.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.13% | 97.28% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.04% | 98.75% |
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 | 11735230 |
| LOTUS | LTS0015599 |
| wikiData | Q105000550 |