9-Hydroxy-7-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
| Internal ID | 0d1dc942-f5e1-4e97-ab19-d092dccef0aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 9-hydroxy-7-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H47NO7/c1-22(17-29-21-41-27(6)36-29)11-8-14-25(4)35(40-7)26(5)32-20-30(37)23(2)12-9-13-24(3)31-18-28(19-34(39)42-31)15-10-16-33(38)43-32/h8-14,16-17,21,24,26,28,30-32,35,37H,15,18-20H2,1-7H3 |
| InChI Key | BDCIVUTULLELHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H47NO7 |
| Molecular Weight | 593.70 g/mol |
| Exact Mass | 593.33525284 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-7-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9a8bd340-8728-11ee-b50d-378435b1334f.jpg "2D Structure of 9-Hydroxy-7-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.7858 | 78.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5051 | 50.51% |
| OATP2B1 inhibitior | - | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.8213 | 82.13% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9672 | 96.72% |
| P-glycoprotein inhibitior | + | 0.8584 | 85.84% |
| P-glycoprotein substrate | + | 0.7645 | 76.45% |
| CYP3A4 substrate | + | 0.7203 | 72.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.9014 | 90.14% |
| CYP2C19 inhibition | - | 0.8882 | 88.82% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.7211 | 72.11% |
| CYP2C8 inhibition | + | 0.7341 | 73.41% |
| CYP inhibitory promiscuity | - | 0.9290 | 92.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9325 | 93.25% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8106 | 81.06% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7173 | 71.73% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7028 | 70.28% |
| Acute Oral Toxicity (c) | III | 0.5138 | 51.38% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | + | 0.5707 | 57.07% |
| Thyroid receptor binding | + | 0.5688 | 56.88% |
| Glucocorticoid receptor binding | + | 0.7960 | 79.60% |
| Aromatase binding | + | 0.5416 | 54.16% |
| PPAR gamma | + | 0.7363 | 73.63% |
| Honey bee toxicity | - | 0.6676 | 66.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4736 | 47.36% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.63% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.52% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.02% | 93.40% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.87% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.10% | 91.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.50% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.30% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.28% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.15% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.57% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.48% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.99% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.90% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.45% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.37% | 94.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.32% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.31% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.59% | 93.03% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.00% | 97.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.69% | 97.47% |
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 | 73044356 |
| LOTUS | LTS0199288 |
| wikiData | Q104923846 |