[(1S,2S,3S,4R,7S,8Z,10R,12S,13S,14R,15S)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] (2R)-2-methylbutanoate
| Internal ID | bedd1605-398b-4352-a7c9-409964f59093 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,8Z,10R,12S,13S,14R,15S)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O13/c1-12-17(4)32(40)46-24-15-26(47-31(39)16(2)3)34(11)28(19(6)13-25(43-21(8)36)29(34)44-22(9)37)30(45-23(10)38)35(42)20(7)33(41)48-27(35)14-18(24)5/h14,16-17,20,24-30,42H,6,12-13,15H2,1-5,7-11H3/b18-14-/t17-,20+,24-,25+,26+,27+,28-,29+,30+,34-,35+/m1/s1 |
| InChI Key | BBSAIKIEESIWEO-PRLAGJRCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H50O13 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,8Z,10R,12S,13S,14R,15S)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/dbcc2ce0-8659-11ee-a532-534f29485040.jpg "2D Structure of [(1S,2S,3S,4R,7S,8Z,10R,12S,13S,14R,15S)-2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] (2R)-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.8031 | 80.31% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5580 | 55.80% |
| OATP2B1 inhibitior | - | 0.7227 | 72.27% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | - | 0.2543 | 25.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9200 | 92.00% |
| P-glycoprotein inhibitior | + | 0.8504 | 85.04% |
| P-glycoprotein substrate | + | 0.6083 | 60.83% |
| CYP3A4 substrate | + | 0.6999 | 69.99% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | + | 0.5385 | 53.85% |
| CYP2C9 inhibition | - | 0.7918 | 79.18% |
| CYP2C19 inhibition | - | 0.7516 | 75.16% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.7410 | 74.10% |
| CYP2C8 inhibition | + | 0.5850 | 58.50% |
| CYP inhibitory promiscuity | - | 0.7950 | 79.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5193 | 51.93% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | - | 0.5537 | 55.37% |
| Skin corrosion | - | 0.8948 | 89.48% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6470 | 64.70% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5589 | 55.89% |
| skin sensitisation | - | 0.5527 | 55.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6469 | 64.69% |
| Acute Oral Toxicity (c) | III | 0.5628 | 56.28% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | + | 0.6870 | 68.70% |
| Thyroid receptor binding | + | 0.5230 | 52.30% |
| Glucocorticoid receptor binding | + | 0.7850 | 78.50% |
| Aromatase binding | + | 0.6568 | 65.68% |
| PPAR gamma | + | 0.7517 | 75.17% |
| Honey bee toxicity | - | 0.6444 | 64.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.57% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.66% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.16% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.67% | 92.68% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.80% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.61% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.20% | 94.80% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.13% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.98% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.30% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.42% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.09% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.34% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
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 | 163103470 |
| LOTUS | LTS0235936 |
| wikiData | Q104923016 |