(+)-acetodalmanol A
| Internal ID | 1125aa5b-8a9a-4ad6-a06f-81634b610361 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids |
| IUPAC Name | (17S,18R)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione |
| SMILES (Canonical) | CC1C(C2=C3C(=O)C=CC=C3OC4=CC(=O)C5=C(C(=C(C)O)C(=C1C5=C42)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](C2=C3C(=O)C=CC=C3OC4=CC(=O)C5=C(C(=C(C)O)C(=C1C5=C42)O)O)O |
| InChI | InChI=1S/C22H16O7/c1-7-13-18-16(22(28)14(8(2)23)21(13)27)10(25)6-12-17(18)19(20(7)26)15-9(24)4-3-5-11(15)29-12/h3-7,20,23,26-28H,1-2H3/t7-,20+/m0/s1 |
| InChI Key | CPCSDKBGBORODJ-SVWIBVJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H16O7 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| CHEBI:203734 |
| (17S,18R)-13,15,18-trihydroxy-14-(1-hydroxyethylidene)-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,4,6,9,12,15,19-heptaene-3,11-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.7824 | 78.24% |
| Blood Brain Barrier | - | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7029 | 70.29% |
| OATP2B1 inhibitior | - | 0.5562 | 55.62% |
| OATP1B1 inhibitior | + | 0.8546 | 85.46% |
| OATP1B3 inhibitior | + | 0.9695 | 96.95% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4925 | 49.25% |
| P-glycoprotein inhibitior | - | 0.7899 | 78.99% |
| P-glycoprotein substrate | - | 0.7125 | 71.25% |
| CYP3A4 substrate | + | 0.5678 | 56.78% |
| CYP2C9 substrate | + | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | + | 0.6784 | 67.84% |
| CYP2C9 inhibition | + | 0.8941 | 89.41% |
| CYP2C19 inhibition | + | 0.7468 | 74.68% |
| CYP2D6 inhibition | - | 0.8051 | 80.51% |
| CYP1A2 inhibition | + | 0.8817 | 88.17% |
| CYP2C8 inhibition | - | 0.5597 | 55.97% |
| CYP inhibitory promiscuity | + | 0.8739 | 87.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8139 | 81.39% |
| Skin irritation | - | 0.5735 | 57.35% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | + | 0.7046 | 70.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5751 | 57.51% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7014 | 70.14% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.4434 | 44.34% |
| Estrogen receptor binding | + | 0.7065 | 70.65% |
| Androgen receptor binding | + | 0.5639 | 56.39% |
| Thyroid receptor binding | - | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | + | 0.8207 | 82.07% |
| Aromatase binding | + | 0.5432 | 54.32% |
| PPAR gamma | + | 0.7936 | 79.36% |
| Honey bee toxicity | - | 0.8478 | 84.78% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.93% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.09% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.03% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.75% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.34% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.39% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.37% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.15% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.70% | 99.15% |
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 | 136731831 |
| LOTUS | LTS0271147 |
| wikiData | Q77380540 |