[(1S,2R,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
| Internal ID | a46098d6-917f-479e-b5ef-7636534b43ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O11/c1-8-9-10-11-23(34)39-19-15-21(37-17(3)31)27(5)13-12-20(33)28(6,36)24(27)25(38-18(4)32)30-22(14-16(19)2)40-26(35)29(30,7)41-30/h12-14,19-22,24-25,33,36H,8-11,15H2,1-7H3/b16-14-/t19-,20-,21+,22+,24-,25-,27-,28-,29+,30+/m1/s1 |
| InChI Key | MIECSDUSJFBTJV-QDGZLNJISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/27ff1cf0-85d1-11ee-bfcb-cf5cee0e7ade.jpg "2D Structure of [(1S,2R,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7416 | 74.16% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8192 | 81.92% |
| OATP1B3 inhibitior | + | 0.9014 | 90.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | + | 0.8258 | 82.58% |
| P-glycoprotein substrate | + | 0.6751 | 67.51% |
| CYP3A4 substrate | + | 0.6893 | 68.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.5451 | 54.51% |
| CYP2C9 inhibition | - | 0.8413 | 84.13% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.7563 | 75.63% |
| CYP2C8 inhibition | + | 0.6610 | 66.10% |
| CYP inhibitory promiscuity | - | 0.8839 | 88.39% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5051 | 50.51% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | + | 0.5153 | 51.53% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5246 | 52.46% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5545 | 55.45% |
| Acute Oral Toxicity (c) | I | 0.3616 | 36.16% |
| Estrogen receptor binding | + | 0.7921 | 79.21% |
| Androgen receptor binding | + | 0.6883 | 68.83% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.8119 | 81.19% |
| Aromatase binding | + | 0.7126 | 71.26% |
| PPAR gamma | + | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.8288 | 82.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6363 | 63.63% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 97.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.74% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.91% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.64% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.43% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.40% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.43% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.36% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.66% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.88% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.90% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.85% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.79% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.88% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
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 | 11801324 |
| LOTUS | LTS0119439 |
| wikiData | Q105164565 |