Acremonidin D
| Internal ID | 99a793ee-968d-469d-bfae-09cdc2710ef9 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | methyl 2-[3-[[3-(3,6-dihydroxy-2-methoxycarbonylbenzoyl)-2,4-dihydroxy-6-methylphenyl]methyl]-2,6-dihydroxy-4-methylbenzoyl]-3,6-dihydroxybenzoate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1CC2=C(C(=C(C=C2C)O)C(=O)C3=C(C=CC(=C3C(=O)OC)O)O)O)O)C(=O)C4=C(C=CC(=C4C(=O)OC)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1CC2=C(C(=C(C=C2C)O)C(=O)C3=C(C=CC(=C3C(=O)OC)O)O)O)O)C(=O)C4=C(C=CC(=C4C(=O)OC)O)O)O |
| InChI | InChI=1S/C33H28O14/c1-12-9-20(38)26(30(42)22-16(34)5-7-18(36)24(22)32(44)46-3)28(40)14(12)11-15-13(2)10-21(39)27(29(15)41)31(43)23-17(35)6-8-19(37)25(23)33(45)47-4/h5-10,34-41H,11H2,1-4H3 |
| InChI Key | PEJXBOKZKHYSKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H28O14 |
| Molecular Weight | 648.60 g/mol |
| Exact Mass | 648.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| methyl 2-[3-[[3-(3,6-dihydroxy-2-methoxycarbonylbenzoyl)-2,4-dihydroxy-6-methylphenyl]methyl]-2,6-dihydroxy-4-methylbenzoyl]-3,6-dihydroxybenzoate |
| Methyl 2-(3-((3-(3,6-dihydroxy-2-(methoxycarbonyl)benzoyl)-2,4-dihydroxy-6-methylphenyl)methyl)-2,6-dihydroxy-4-methylbenzoyl)-3,6-dihydroxybenzoic acid |
| methyl 2-(3-((3-(3,6-dihydroxy-2-methoxycarbonylbenzoyl)-2,4-dihydroxy-6-methylphenyl)methyl)-2,6-dihydroxy-4-methylbenzoyl)-3,6-dihydroxybenzoate |
| Methyl 2-[3-({3-[3,6-dihydroxy-2-(methoxycarbonyl)benzoyl]-2,4-dihydroxy-6-methylphenyl}methyl)-2,6-dihydroxy-4-methylbenzoyl]-3,6-dihydroxybenzoic acid |
| RefChem:109358 |
| 701914-80-9 |
| CHEBI:223300 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | - | 0.8346 | 83.46% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8257 | 82.57% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | - | 0.4549 | 45.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9790 | 97.90% |
| P-glycoprotein inhibitior | + | 0.7786 | 77.86% |
| P-glycoprotein substrate | - | 0.8824 | 88.24% |
| CYP3A4 substrate | - | 0.5316 | 53.16% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.8872 | 88.72% |
| CYP2C9 inhibition | - | 0.8355 | 83.55% |
| CYP2C19 inhibition | - | 0.8125 | 81.25% |
| CYP2D6 inhibition | - | 0.8625 | 86.25% |
| CYP1A2 inhibition | - | 0.7109 | 71.09% |
| CYP2C8 inhibition | + | 0.5524 | 55.24% |
| CYP inhibitory promiscuity | - | 0.7255 | 72.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7603 | 76.03% |
| Carcinogenicity (trinary) | Non-required | 0.7734 | 77.34% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8291 | 82.91% |
| Skin irritation | - | 0.8312 | 83.12% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7934 | 79.34% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5910 | 59.10% |
| skin sensitisation | - | 0.9377 | 93.77% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8169 | 81.69% |
| Acute Oral Toxicity (c) | II | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.8368 | 83.68% |
| Androgen receptor binding | + | 0.6981 | 69.81% |
| Thyroid receptor binding | + | 0.6128 | 61.28% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | + | 0.6149 | 61.49% |
| PPAR gamma | + | 0.6729 | 67.29% |
| Honey bee toxicity | - | 0.9479 | 94.79% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 97.48% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.43% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.95% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.34% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.19% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.75% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.29% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10258688 |
| LOTUS | LTS0068878 |
| wikiData | Q77572424 |