[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate
| Internal ID | 16226290-420e-4e81-a211-b8fb294c1529 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate |
| SMILES (Canonical) | CC1CC2=C(C(=CC3=C2CC4C5(CC(C(=O)C(C5CC(C4(O3)C)O)(C)C)OC(=O)C)C)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@H]1CC2=C(C(=CC3=C2C[C@@H]4[C@]5(C[C@H](C(=O)C([C@@H]5C[C@@H]([C@@]4(O3)C)O)(C)C)OC(=O)C)C)O)C(=O)O1 |
| InChI | InChI=1S/C27H34O8/c1-12-7-15-14-8-20-26(5)11-18(34-13(2)28)23(31)25(3,4)19(26)10-21(30)27(20,6)35-17(14)9-16(29)22(15)24(32)33-12/h9,12,18-21,29-30H,7-8,10-11H2,1-6H3/t12-,18+,19-,20+,21-,26-,27+/m0/s1 |
| InChI Key | LVJMVUCSKYBAST-FVZVNFIBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3c3093d0-85bd-11ee-93f6-3dd392e7149f.jpg "2D Structure of [(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | - | 0.6290 | 62.90% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8295 | 82.95% |
| OATP1B3 inhibitior | + | 0.8668 | 86.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8777 | 87.77% |
| P-glycoprotein inhibitior | + | 0.6903 | 69.03% |
| P-glycoprotein substrate | - | 0.5330 | 53.30% |
| CYP3A4 substrate | + | 0.6886 | 68.86% |
| CYP2C9 substrate | + | 0.6184 | 61.84% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8036 | 80.36% |
| CYP2C9 inhibition | - | 0.9044 | 90.44% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.5356 | 53.56% |
| CYP2C8 inhibition | + | 0.5805 | 58.05% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8942 | 89.42% |
| Skin irritation | - | 0.7080 | 70.80% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5991 | 59.91% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | - | 0.5140 | 51.40% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4235 | 42.35% |
| Estrogen receptor binding | + | 0.7648 | 76.48% |
| Androgen receptor binding | + | 0.7091 | 70.91% |
| Thyroid receptor binding | + | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | + | 0.7737 | 77.37% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.6775 | 67.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 99.78% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.05% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.28% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.49% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.41% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.75% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.77% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.06% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.40% | 90.00% |
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 | 46894043 |
| LOTUS | LTS0267877 |
| wikiData | Q105157875 |