9-Hydroxy-7-[3-hydroxy-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 | 0566201f-b033-42ea-b934-4ee5b5700967 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 9-hydroxy-7-[3-hydroxy-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) | CC1C=CC=C(C(CC(OC(=O)C=CCC2CC1OC(=O)C2)C(C)C(C(=CC=CC(=CC3=COC(=N3)C)C)C)O)O)C |
| SMILES (Isomeric) | CC1C=CC=C(C(CC(OC(=O)C=CCC2CC1OC(=O)C2)C(C)C(C(=CC=CC(=CC3=COC(=N3)C)C)C)O)O)C |
| InChI | InChI=1S/C34H45NO7/c1-21(16-28-20-40-26(6)35-28)10-7-13-24(4)34(39)25(5)31-19-29(36)22(2)11-8-12-23(3)30-17-27(18-33(38)41-30)14-9-15-32(37)42-31/h7-13,15-16,20,23,25,27,29-31,34,36,39H,14,17-19H2,1-6H3 |
| InChI Key | UXYQQJKWJBNEES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H45NO7 |
| Molecular Weight | 579.70 g/mol |
| Exact Mass | 579.31960277 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-7-[3-hydroxy-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/c6794640-7f5a-11ee-ad85-31d12b2050cf.jpg "2D Structure of 9-Hydroxy-7-[3-hydroxy-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 | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.7915 | 79.15% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5458 | 54.58% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8233 | 82.33% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | + | 0.8260 | 82.60% |
| P-glycoprotein substrate | + | 0.7634 | 76.34% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.9168 | 91.68% |
| CYP2C9 inhibition | - | 0.8682 | 86.82% |
| CYP2C19 inhibition | - | 0.8552 | 85.52% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | + | 0.7313 | 73.13% |
| CYP inhibitory promiscuity | - | 0.9442 | 94.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9125 | 91.25% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.7276 | 72.76% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7524 | 75.24% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6774 | 67.74% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.4165 | 41.65% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.5874 | 58.74% |
| Thyroid receptor binding | + | 0.5874 | 58.74% |
| Glucocorticoid receptor binding | + | 0.8158 | 81.58% |
| Aromatase binding | + | 0.5549 | 55.49% |
| PPAR gamma | + | 0.7221 | 72.21% |
| Honey bee toxicity | - | 0.7174 | 71.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6803 | 68.03% |
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 | 96.18% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.41% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.08% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.09% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.11% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.74% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.41% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.09% | 93.65% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.42% | 94.80% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.26% | 97.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.13% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.83% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.69% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73014801 |
| LOTUS | LTS0269730 |
| wikiData | Q105281216 |