1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
| Internal ID | 473000f1-6e4c-4f35-8c00-e2d9fcf7484d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C(=O)OC2=C3CC4CC(CC4C3(C(=C)C2=O)C)(C)C(=O)O)O)CC=C(C)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C(=O)OC2=C3CC4CC(CC4C3(C(=C)C2=O)C)(C)C(=O)O)O)CC=C(C)C)O |
| InChI | InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34) |
| InChI Key | PXLMNSODUBZTGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O7 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8aa322a0-7efe-11ee-8977-fbcc0e49934a.jpg "2D Structure of 1-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.6861 | 68.61% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | - | 0.3112 | 31.12% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein inhibitior | + | 0.6267 | 62.67% |
| P-glycoprotein substrate | + | 0.5773 | 57.73% |
| CYP3A4 substrate | + | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 0.7723 | 77.23% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.7005 | 70.05% |
| CYP2C9 inhibition | + | 0.5442 | 54.42% |
| CYP2C19 inhibition | - | 0.6171 | 61.71% |
| CYP2D6 inhibition | - | 0.9072 | 90.72% |
| CYP1A2 inhibition | + | 0.5104 | 51.04% |
| CYP2C8 inhibition | + | 0.6204 | 62.04% |
| CYP inhibitory promiscuity | - | 0.7200 | 72.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6491 | 64.91% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8938 | 89.38% |
| Skin irritation | - | 0.6516 | 65.16% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3746 | 37.46% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5972 | 59.72% |
| skin sensitisation | - | 0.6685 | 66.85% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7261 | 72.61% |
| Acute Oral Toxicity (c) | III | 0.4068 | 40.68% |
| Estrogen receptor binding | + | 0.7603 | 76.03% |
| Androgen receptor binding | + | 0.6758 | 67.58% |
| Thyroid receptor binding | + | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | + | 0.7904 | 79.04% |
| Aromatase binding | + | 0.7900 | 79.00% |
| PPAR gamma | + | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.7459 | 74.59% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.46% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.20% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.81% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.83% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.45% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.40% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.87% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.59% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.20% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.84% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.51% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.30% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.18% | 97.21% |
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 | 139587696 |
| LOTUS | LTS0043507 |
| wikiData | Q103817700 |