7-hydroxy-1',9a-dimethyl-1-oxo-5'-(6-oxopyran-3-yl)spiro[4,5,5a,6,7,8,9,9b-octahydro-3aH-benzo[e][2]benzofuran-3,2'-cyclopentane]-1'-carboxylic acid
| Internal ID | 9fab3715-cecc-4cbf-9acc-b70b0708dbb2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 7-hydroxy-1',9a-dimethyl-1-oxo-5'-(6-oxopyran-3-yl)spiro[4,5,5a,6,7,8,9,9b-octahydro-3aH-benzo[e][2]benzofuran-3,2'-cyclopentane]-1'-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O7/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)31-24(17)10-8-16(23(24,2)21(28)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,25H,4-5,7-11H2,1-2H3,(H,28,29) |
| InChI Key | VMWCDPROVWTFNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-1',9a-dimethyl-1-oxo-5'-(6-oxopyran-3-yl)spiro[4,5,5a,6,7,8,9,9b-octahydro-3aH-benzo[e][2]benzofuran-3,2'-cyclopentane]-1'-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b208b560-8531-11ee-a6bd-f9adaf267474.jpg "2D Structure of 7-hydroxy-1',9a-dimethyl-1-oxo-5'-(6-oxopyran-3-yl)spiro[4,5,5a,6,7,8,9,9b-octahydro-3aH-benzo[e][2]benzofuran-3,2'-cyclopentane]-1'-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | - | 0.7062 | 70.62% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8685 | 86.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7874 | 78.74% |
| OATP1B3 inhibitior | + | 0.8169 | 81.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8358 | 83.58% |
| BSEP inhibitior | + | 0.8519 | 85.19% |
| P-glycoprotein inhibitior | - | 0.6589 | 65.89% |
| P-glycoprotein substrate | - | 0.7097 | 70.97% |
| CYP3A4 substrate | + | 0.7028 | 70.28% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.6052 | 60.52% |
| CYP2C9 inhibition | - | 0.9040 | 90.40% |
| CYP2C19 inhibition | - | 0.9396 | 93.96% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.8336 | 83.36% |
| CYP2C8 inhibition | + | 0.4466 | 44.66% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4646 | 46.46% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9754 | 97.54% |
| Skin irritation | - | 0.6167 | 61.67% |
| Skin corrosion | - | 0.8602 | 86.02% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6206 | 62.06% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5656 | 56.56% |
| skin sensitisation | - | 0.9088 | 90.88% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6022 | 60.22% |
| Acute Oral Toxicity (c) | I | 0.5667 | 56.67% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.7540 | 75.40% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7883 | 78.83% |
| Aromatase binding | + | 0.7482 | 74.82% |
| PPAR gamma | + | 0.5911 | 59.11% |
| Honey bee toxicity | - | 0.8594 | 85.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.09% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.03% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.78% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.35% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.32% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85088889 |
| LOTUS | LTS0129552 |
| wikiData | Q105289341 |