[9-(7,9-Dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl)-4,6-dihydroxy-5,7-dimethyldecan-2-yl] acetate
| Internal ID | a1e387be-4add-4617-8b6a-d3b789fef9c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [9-(7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl)-4,6-dihydroxy-5,7-dimethyldecan-2-yl] acetate |
| SMILES (Canonical) | CC1CC(C(OC(=O)C(NC(=O)CC(CC1O)O)C)C(C)CC(C)C(C(C)C(CC(C)OC(=O)C)O)O)C |
| SMILES (Isomeric) | CC1CC(C(OC(=O)C(NC(=O)CC(CC1O)O)C)C(C)CC(C)C(C(C)C(CC(C)OC(=O)C)O)O)C |
| InChI | InChI=1S/C28H51NO9/c1-14-9-16(3)27(38-28(36)20(7)29-25(34)13-22(31)12-23(14)32)17(4)10-15(2)26(35)19(6)24(33)11-18(5)37-21(8)30/h14-20,22-24,26-27,31-33,35H,9-13H2,1-8H3,(H,29,34) |
| InChI Key | GHMKFZVXSATBDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H51NO9 |
| Molecular Weight | 545.70 g/mol |
| Exact Mass | 545.35638220 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [9-(7,9-Dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl)-4,6-dihydroxy-5,7-dimethyldecan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/27666e20-8581-11ee-ac7c-97f754418d4f.jpg "2D Structure of [9-(7,9-Dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl)-4,6-dihydroxy-5,7-dimethyldecan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7618 | 76.18% |
| Caco-2 | - | 0.8031 | 80.31% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5491 | 54.91% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9009 | 90.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8345 | 83.45% |
| P-glycoprotein inhibitior | + | 0.5962 | 59.62% |
| P-glycoprotein substrate | + | 0.6470 | 64.70% |
| CYP3A4 substrate | + | 0.6611 | 66.11% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.6826 | 68.26% |
| CYP2C9 inhibition | - | 0.9364 | 93.64% |
| CYP2C19 inhibition | - | 0.9404 | 94.04% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | - | 0.7007 | 70.07% |
| CYP inhibitory promiscuity | - | 0.9330 | 93.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3982 | 39.82% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6294 | 62.94% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4943 | 49.43% |
| Acute Oral Toxicity (c) | III | 0.4850 | 48.50% |
| Estrogen receptor binding | + | 0.7057 | 70.57% |
| Androgen receptor binding | + | 0.5779 | 57.79% |
| Thyroid receptor binding | - | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | - | 0.5075 | 50.75% |
| Honey bee toxicity | - | 0.6395 | 63.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.3972 | 39.72% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.79% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.27% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.74% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.34% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.55% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.40% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.12% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.02% | 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 | 78095984 |
| LOTUS | LTS0174502 |
| wikiData | Q104167173 |