13-Hydroxy-Dihydromelleolide
| Internal ID | 22b5fa5a-6459-483b-801f-418be448e067 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aR,7aR,7bR)-2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)CO)O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)CO)O)C)O)O |
| InChI | InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3/t16-,17-,21-,22+,23+/m1/s1 |
| InChI Key | ABFOJGYAILKEJB-MTJRIOAFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL1762771 |
| DTXSID701098887 |
| 130396-92-8 |
| Benzoic acid, 2,4-dihydroxy-6-methyl-, 2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2alpha,2abeta,4aalpha,7aalpha,7bbeta)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.5354 | 53.54% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7836 | 78.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.8556 | 85.56% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6975 | 69.75% |
| P-glycoprotein inhibitior | - | 0.6799 | 67.99% |
| P-glycoprotein substrate | - | 0.6153 | 61.53% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.7320 | 73.20% |
| CYP2C9 inhibition | - | 0.5769 | 57.69% |
| CYP2C19 inhibition | - | 0.6353 | 63.53% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | + | 0.5611 | 56.11% |
| CYP2C8 inhibition | + | 0.6505 | 65.05% |
| CYP inhibitory promiscuity | - | 0.6559 | 65.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6573 | 65.73% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8626 | 86.26% |
| Skin irritation | - | 0.6655 | 66.55% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3900 | 39.00% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6313 | 63.13% |
| Acute Oral Toxicity (c) | III | 0.5028 | 50.28% |
| Estrogen receptor binding | + | 0.8699 | 86.99% |
| Androgen receptor binding | + | 0.7510 | 75.10% |
| Thyroid receptor binding | + | 0.8173 | 81.73% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.8472 | 84.72% |
| PPAR gamma | + | 0.7021 | 70.21% |
| Honey bee toxicity | - | 0.8437 | 84.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.40% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.21% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.19% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.02% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.00% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.47% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.89% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.70% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54584947 |
| LOTUS | LTS0272084 |
| wikiData | Q104908590 |