9-Formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
| Internal ID | 5ca07ebe-3352-4f95-96b7-b2a9a1f310a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid |
| SMILES (Canonical) | CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC56C(C7C(C(O5)C(O7)O6)OC)O |
| SMILES (Isomeric) | CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC56C(C7C(C(O5)C(O7)O6)OC)O |
| InChI | InChI=1S/C27H36O9/c1-12(2)17-7-14-8-24(10-28)16-6-5-13(3)15(16)9-25(14,26(17,24)23(30)31)11-33-27-21(29)19-18(32-4)20(35-27)22(34-19)36-27/h7,10,12-16,18-22,29H,5-6,8-9,11H2,1-4H3,(H,30,31) |
| InChI Key | NPDHWZIIOIVKIA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H36O9 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| formyl-[[hydroxy(methoxy)[?]yl]oxymethyl]-isopropyl-methyl-[?]carboxylic acid |
| 9-Formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid |
![2D Structure of 9-Formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fc194e20-8729-11ee-ae64-75a97af80862.jpg "2D Structure of 9-Formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9538 | 95.38% |
| Caco-2 | - | 0.7317 | 73.17% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8351 | 83.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5859 | 58.59% |
| P-glycoprotein inhibitior | - | 0.4897 | 48.97% |
| P-glycoprotein substrate | + | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.7110 | 71.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.7573 | 75.73% |
| CYP2C9 inhibition | - | 0.6919 | 69.19% |
| CYP2C19 inhibition | - | 0.8027 | 80.27% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | - | 0.7242 | 72.42% |
| CYP2C8 inhibition | + | 0.6281 | 62.81% |
| CYP inhibitory promiscuity | - | 0.7094 | 70.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5090 | 50.90% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9310 | 93.10% |
| Skin irritation | - | 0.6286 | 62.86% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7149 | 71.49% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8992 | 89.92% |
| Acute Oral Toxicity (c) | I | 0.5078 | 50.78% |
| Estrogen receptor binding | + | 0.7671 | 76.71% |
| Androgen receptor binding | + | 0.7265 | 72.65% |
| Thyroid receptor binding | + | 0.6171 | 61.71% |
| Glucocorticoid receptor binding | + | 0.7205 | 72.05% |
| Aromatase binding | + | 0.6612 | 66.12% |
| PPAR gamma | + | 0.6223 | 62.23% |
| Honey bee toxicity | - | 0.7304 | 73.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.52% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.40% | 94.45% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.74% | 94.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.80% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.35% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.17% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.58% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.57% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.19% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.31% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.40% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 464917 |
| LOTUS | LTS0227471 |
| wikiData | Q105182982 |