9-[[3-(7a-Hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
| Internal ID | e2e5567b-cbca-498b-90d5-13cfb6981cb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 9-[[3-(7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(COC(=O)C(=CC3C(CCC4(C3C(=O)OC4)O)C(C)C)CO)O |
| SMILES (Isomeric) | CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(COC(=O)C(=CC3C(CCC4(C3C(=O)OC4)O)C(C)C)CO)O |
| InChI | InChI=1S/C30H42O11/c1-15(2)19-5-8-30(38)14-41-28(36)24(30)21(19)9-17(11-31)26(34)40-13-29(37)7-6-20(16(3)4)22-10-18(25(32)33)12-39-27(35)23(22)29/h9-10,15-16,19-24,31,37-38H,5-8,11-14H2,1-4H3,(H,32,33) |
| InChI Key | WHDXIPRXUGLIGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 9-[[3-(7a-Hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4ba84f10-85a4-11ee-936a-37a16ecba0d6.jpg "2D Structure of 9-[[3-(7a-Hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | - | 0.8249 | 82.49% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8295 | 82.95% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7625 | 76.25% |
| P-glycoprotein inhibitior | + | 0.7020 | 70.20% |
| P-glycoprotein substrate | - | 0.5201 | 52.01% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.7315 | 73.15% |
| CYP2C9 inhibition | - | 0.6994 | 69.94% |
| CYP2C19 inhibition | - | 0.8914 | 89.14% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.9014 | 90.14% |
| CYP2C8 inhibition | - | 0.6181 | 61.81% |
| CYP inhibitory promiscuity | - | 0.9196 | 91.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4719 | 47.19% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.6076 | 60.76% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5852 | 58.52% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6431 | 64.31% |
| skin sensitisation | - | 0.8628 | 86.28% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.4135 | 41.35% |
| Estrogen receptor binding | + | 0.7667 | 76.67% |
| Androgen receptor binding | + | 0.7497 | 74.97% |
| Thyroid receptor binding | - | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.7002 | 70.02% |
| Aromatase binding | + | 0.6118 | 61.18% |
| PPAR gamma | + | 0.6615 | 66.15% |
| Honey bee toxicity | - | 0.7352 | 73.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.55% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.14% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.13% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.81% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.50% | 93.67% |
| CHEMBL5028 | O14672 | ADAM10 | 85.36% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.05% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.63% | 96.38% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.28% | 86.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.03% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.75% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163058388 |
| LOTUS | LTS0174694 |
| wikiData | Q104200219 |