13-Hydroxy-4-methoxymelleolide
| Internal ID | 483163d7-b663-4d3d-a16f-dfdca1df3750 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(2R,2aS,4aR,6S,7bR)-3-formyl-4a-hydroxy-2a-methoxy-6,7b-dimethyl-1,2,5,6,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1CC2C3(CC(C3(C(=CC2(C1)O)C=O)OC)OC(=O)C4=C(C=C(C=C4C)O)O)C |
| SMILES (Isomeric) | C[C@H]1CC2[C@]3(C[C@H]([C@]3(C(=C[C@@]2(C1)O)C=O)OC)OC(=O)C4=C(C=C(C=C4C)O)O)C |
| InChI | InChI=1S/C23H28O7/c1-12-5-17-21(3)10-18(23(21,29-4)14(11-24)9-22(17,28)8-12)30-20(27)19-13(2)6-15(25)7-16(19)26/h6-7,9,11-12,17-18,25-26,28H,5,8,10H2,1-4H3/t12-,17?,18+,21+,22+,23-/m0/s1 |
| InChI Key | VXSDDYTVNCZFSA-YQKCTETRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5149 | 51.49% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6064 | 60.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.8402 | 84.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7928 | 79.28% |
| P-glycoprotein inhibitior | - | 0.4729 | 47.29% |
| P-glycoprotein substrate | - | 0.5593 | 55.93% |
| CYP3A4 substrate | + | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.7035 | 70.35% |
| CYP2C9 inhibition | - | 0.7049 | 70.49% |
| CYP2C19 inhibition | - | 0.6624 | 66.24% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | + | 0.5812 | 58.12% |
| CYP2C8 inhibition | + | 0.6815 | 68.15% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8793 | 87.93% |
| Skin irritation | - | 0.6143 | 61.43% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7306 | 73.06% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5061 | 50.61% |
| skin sensitisation | - | 0.8117 | 81.17% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.3449 | 34.49% |
| Estrogen receptor binding | + | 0.8112 | 81.12% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | + | 0.7333 | 73.33% |
| Glucocorticoid receptor binding | + | 0.8256 | 82.56% |
| Aromatase binding | + | 0.7826 | 78.26% |
| PPAR gamma | + | 0.6646 | 66.46% |
| Honey bee toxicity | - | 0.7546 | 75.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| 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 | 97.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.01% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.77% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.75% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.09% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.92% | 82.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.82% | 95.50% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 87.33% | 95.70% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.24% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.07% | 98.11% |
| CHEMBL3194 | P02766 | Transthyretin | 83.92% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.59% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.14% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102068112 |
| LOTUS | LTS0260315 |
| wikiData | Q77490663 |