(1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione
| Internal ID | 53ed03f6-8f4a-4aa6-81e2-ebaa5f7c5606 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione |
| SMILES (Canonical) | CC1CC(=O)C=C(CC2C3C(O3)(C4CC(C(C1(O4)O)O)C(=C)C)C(=O)O2)C |
| SMILES (Isomeric) | C[C@H]1CC(=O)/C=C(\C[C@H]2[C@H]3[C@@](O3)([C@H]4C[C@H]([C@@H]([C@]1(O4)O)O)C(=C)C)C(=O)O2)/C |
| InChI | InChI=1S/C20H26O7/c1-9(2)13-8-15-19-17(27-19)14(25-18(19)23)6-10(3)5-12(21)7-11(4)20(24,26-15)16(13)22/h5,11,13-17,22,24H,1,6-8H2,2-4H3/b10-5-/t11-,13-,14-,15+,16-,17-,19-,20-/m0/s1 |
| InChI Key | SRJWOBPDIGLBCT-OHTJROLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e31a82a0-8547-11ee-9599-fbdb1be265f7.jpg "2D Structure of (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9418 | 94.18% |
| Caco-2 | - | 0.6037 | 60.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6775 | 67.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9074 | 90.74% |
| OATP1B3 inhibitior | + | 0.8614 | 86.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8042 | 80.42% |
| P-glycoprotein inhibitior | - | 0.8345 | 83.45% |
| P-glycoprotein substrate | + | 0.5434 | 54.34% |
| CYP3A4 substrate | + | 0.6269 | 62.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.6116 | 61.16% |
| CYP2C9 inhibition | - | 0.8643 | 86.43% |
| CYP2C19 inhibition | - | 0.8525 | 85.25% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.7977 | 79.77% |
| CYP2C8 inhibition | - | 0.7739 | 77.39% |
| CYP inhibitory promiscuity | - | 0.9433 | 94.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5207 | 52.07% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.5246 | 52.46% |
| Skin corrosion | - | 0.8896 | 88.96% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8010 | 80.10% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7219 | 72.19% |
| skin sensitisation | - | 0.7744 | 77.44% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7431 | 74.31% |
| Acute Oral Toxicity (c) | I | 0.4467 | 44.67% |
| Estrogen receptor binding | + | 0.8349 | 83.49% |
| Androgen receptor binding | + | 0.6377 | 63.77% |
| Thyroid receptor binding | - | 0.5084 | 50.84% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | + | 0.6445 | 64.45% |
| PPAR gamma | + | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.7445 | 74.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.49% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.57% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.97% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.74% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.40% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.25% | 94.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.21% | 97.05% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.41% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.30% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.34% | 97.14% |
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 | 100951298 |
| LOTUS | LTS0015863 |
| wikiData | Q105259226 |