[(1S,2R,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
| Internal ID | b31b6395-b5a2-43e9-8c42-fcaf608f81fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O14/c1-13-12-20-30(29(9,44-30)26(36)43-20)25(42-18(6)35)23-27(7,11-10-19(28(23,8)37)38-14(2)31)24(41-17(5)34)22(40-16(4)33)21(13)39-15(3)32/h10-12,19-25,37H,1-9H3/b13-12-/t19-,20+,21+,22-,23-,24+,25-,27-,28-,29+,30+/m1/s1 |
| InChI Key | PTIRHELEGDAWPU-KTFFLXPLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O14 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f383a2d0-85b0-11ee-984f-77d5ebbbf888.jpg "2D Structure of [(1S,2R,3S,4S,5R,8R,9R,10R,11S,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | - | 0.7565 | 75.65% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7333 | 73.33% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.8932 | 89.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9652 | 96.52% |
| P-glycoprotein inhibitior | + | 0.8532 | 85.32% |
| P-glycoprotein substrate | - | 0.5483 | 54.83% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.6008 | 60.08% |
| CYP2C9 inhibition | - | 0.9280 | 92.80% |
| CYP2C19 inhibition | - | 0.8394 | 83.94% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.8811 | 88.11% |
| CYP2C8 inhibition | + | 0.4622 | 46.22% |
| CYP inhibitory promiscuity | - | 0.7068 | 70.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5733 | 57.33% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.8707 | 87.07% |
| Skin irritation | - | 0.6170 | 61.70% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5189 | 51.89% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.7108 | 71.08% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | III | 0.3656 | 36.56% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | + | 0.6895 | 68.95% |
| Thyroid receptor binding | + | 0.6251 | 62.51% |
| Glucocorticoid receptor binding | + | 0.7102 | 71.02% |
| Aromatase binding | + | 0.5662 | 56.62% |
| PPAR gamma | + | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.9207 | 92.07% |
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 | 92.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.58% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.37% | 81.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.17% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.11% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.23% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.11% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.10% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162844851 |
| LOTUS | LTS0273272 |
| wikiData | Q105214675 |