Acremonidin A
| Internal ID | 5cf33eb0-7272-4034-a5ab-9549a45e7b51 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-[(1R,2S,12S)-2-acetyloxy-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3(8),4,6,9,13,15,17,20-octaene-15-carbonyl]-3,6-dihydroxybenzoate |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2OC(=O)C)CC5=CC(=C(C(=C45)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C=C[C@]3([C@H]2OC(=O)C)CC5=CC(=C(C(=C45)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)O |
| InChI | InChI=1S/C33H26O12/c1-12-8-16-22(19(37)9-12)30(42)26-27(39)15-6-7-33(26,31(16)45-13(2)34)11-14-10-20(38)25(28(40)21(14)15)29(41)23-17(35)4-5-18(36)24(23)32(43)44-3/h4-10,15,31,35-38,40,42H,11H2,1-3H3/t15-,31-,33-/m0/s1 |
| InChI Key | OFAIMNXQEZOWPU-RXKIPKFJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H26O12 |
| Molecular Weight | 614.50 g/mol |
| Exact Mass | 614.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| HY-N10198 |
| CS-0372519 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | - | 0.8538 | 85.38% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7629 | 76.29% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.8618 | 86.18% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.7517 | 75.17% |
| P-glycoprotein substrate | + | 0.5771 | 57.71% |
| CYP3A4 substrate | + | 0.7185 | 71.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.7975 | 79.75% |
| CYP2C9 inhibition | - | 0.5565 | 55.65% |
| CYP2C19 inhibition | - | 0.6562 | 65.62% |
| CYP2D6 inhibition | - | 0.8433 | 84.33% |
| CYP1A2 inhibition | + | 0.5306 | 53.06% |
| CYP2C8 inhibition | + | 0.6841 | 68.41% |
| CYP inhibitory promiscuity | + | 0.5601 | 56.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9035 | 90.35% |
| Carcinogenicity (trinary) | Non-required | 0.4789 | 47.89% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8819 | 88.19% |
| Skin irritation | - | 0.6854 | 68.54% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8168 | 81.68% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6031 | 60.31% |
| Acute Oral Toxicity (c) | III | 0.3605 | 36.05% |
| Estrogen receptor binding | + | 0.8232 | 82.32% |
| Androgen receptor binding | + | 0.7162 | 71.62% |
| Thyroid receptor binding | + | 0.5153 | 51.53% |
| Glucocorticoid receptor binding | + | 0.8388 | 83.88% |
| Aromatase binding | + | 0.5636 | 56.36% |
| PPAR gamma | + | 0.7046 | 70.46% |
| Honey bee toxicity | - | 0.7756 | 77.56% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 | 99.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.89% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.29% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.92% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.93% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.53% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.97% | 91.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.79% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.86% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.33% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.30% | 96.38% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.98% | 91.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.78% | 94.42% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.13% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.68% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.43% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 97.50% |
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 | 9895201 |
| LOTUS | LTS0232586 |
| wikiData | Q75062212 |