(+)-6a-Hydroxymaackiain
| Internal ID | 3f728852-f345-47b1-a900-723475bda7bb |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 |
| InChI Key | GLMPLZUBQDAZEN-CVEARBPZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H12O6 |
| Molecular Weight | 300.26 g/mol |
| Exact Mass | 300.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| O-demethylpisatin |
| (+)-O-demethylpisatin |
| (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMENE-3,6A(12AH)-DIOL |
| 6alpha-Hydroxymaackiain |
| CHEBI:43129 |
| DTXSID201141978 |
| 14602-93-8 |
| Q27120509 |
| (6aR,12aR)-6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3,6a(12aH)-diol |
| (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.6890 | 68.90% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6515 | 65.15% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5249 | 52.49% |
| P-glycoprotein inhibitior | - | 0.7376 | 73.76% |
| P-glycoprotein substrate | - | 0.7536 | 75.36% |
| CYP3A4 substrate | + | 0.5120 | 51.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6969 | 69.69% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.6458 | 64.58% |
| CYP2D6 inhibition | - | 0.5681 | 56.81% |
| CYP1A2 inhibition | - | 0.7053 | 70.53% |
| CYP2C8 inhibition | + | 0.5062 | 50.62% |
| CYP inhibitory promiscuity | - | 0.7080 | 70.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Warning | 0.4688 | 46.88% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | + | 0.7702 | 77.02% |
| Skin irritation | - | 0.7501 | 75.01% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8744 | 87.44% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7743 | 77.43% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5836 | 58.36% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.7702 | 77.02% |
| Androgen receptor binding | + | 0.7130 | 71.30% |
| Thyroid receptor binding | + | 0.7917 | 79.17% |
| Glucocorticoid receptor binding | + | 0.7148 | 71.48% |
| Aromatase binding | + | 0.7187 | 71.87% |
| PPAR gamma | + | 0.9087 | 90.87% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3925 | 39.25% |
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 | 98.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.45% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.39% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.60% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.34% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.64% | 93.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.25% | 82.67% |
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 | 9543463 |
| LOTUS | LTS0169516 |
| wikiData | Q27120509 |