10-Hydroxy-8-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
| Internal ID | 5a7dcb0e-2f4b-4e83-a4ee-f32fd4edb2c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 10-hydroxy-8-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H45NO9/c1-18(12-24-17-40-22(5)35-24)8-7-9-20(3)31(38)21(4)26-16-28(36)34(6)29(44-34)11-10-19(2)25-13-23(15-30(37)41-25)14-27-32(42-27)33(39)43-26/h7-12,17,19,21,23,25-29,31-32,36,38H,13-16H2,1-6H3 |
| InChI Key | NOEAMSXJEJBZJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H45NO9 |
| Molecular Weight | 611.70 g/mol |
| Exact Mass | 611.30943201 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-8-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9f3c8930-8576-11ee-9e0c-ffc6cdfc3dce.jpg "2D Structure of 10-Hydroxy-8-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9288 | 92.88% |
| Caco-2 | - | 0.8337 | 83.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4935 | 49.35% |
| OATP2B1 inhibitior | - | 0.5781 | 57.81% |
| OATP1B1 inhibitior | + | 0.8099 | 80.99% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8705 | 87.05% |
| P-glycoprotein inhibitior | + | 0.7720 | 77.20% |
| P-glycoprotein substrate | + | 0.7284 | 72.84% |
| CYP3A4 substrate | + | 0.7253 | 72.53% |
| CYP2C9 substrate | - | 0.8182 | 81.82% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.9132 | 91.32% |
| CYP2C9 inhibition | - | 0.8558 | 85.58% |
| CYP2C19 inhibition | - | 0.8451 | 84.51% |
| CYP2D6 inhibition | - | 0.9165 | 91.65% |
| CYP1A2 inhibition | - | 0.7716 | 77.16% |
| CYP2C8 inhibition | + | 0.7229 | 72.29% |
| CYP inhibitory promiscuity | - | 0.9171 | 91.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5043 | 50.43% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.7164 | 71.64% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6794 | 67.94% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5874 | 58.74% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5995 | 59.95% |
| Acute Oral Toxicity (c) | III | 0.3862 | 38.62% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.6554 | 65.54% |
| Thyroid receptor binding | + | 0.5978 | 59.78% |
| Glucocorticoid receptor binding | + | 0.7800 | 78.00% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | + | 0.7539 | 75.39% |
| Honey bee toxicity | - | 0.7241 | 72.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6548 | 65.48% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.22% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.69% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.10% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.24% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.09% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.76% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.05% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.49% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.82% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.44% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.03% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.99% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.83% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.03% | 96.39% |
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 | 72992723 |
| LOTUS | LTS0204601 |
| wikiData | Q105182524 |