Monapinone D
| Internal ID | 3fa5ad51-de4e-488b-a8ee-97d8409b8787 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3S)-9,10-dihydroxy-7-methoxy-3-(2,4,6-trihydroxyheptyl)-3,4-dihydrobenzo[g]isochromen-1-one |
| SMILES (Canonical) | CC(CC(CC(CC1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC)O)O)O |
| SMILES (Isomeric) | CC(CC(CC(C[C@@H]1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC)O)O)O |
| InChI | InChI=1S/C21H26O8/c1-10(22)3-13(23)7-14(24)8-16-6-12-4-11-5-15(28-2)9-17(25)18(11)20(26)19(12)21(27)29-16/h4-5,9-10,13-14,16,22-26H,3,6-8H2,1-2H3/t10?,13?,14?,16-/m0/s1 |
| InChI Key | UNRIUFZKWKVLAP-QCEIDJRWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8708 | 87.08% |
| Caco-2 | - | 0.6194 | 61.94% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6106 | 61.06% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6393 | 63.93% |
| P-glycoprotein inhibitior | - | 0.6920 | 69.20% |
| P-glycoprotein substrate | - | 0.6203 | 62.03% |
| CYP3A4 substrate | + | 0.6069 | 60.69% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8017 | 80.17% |
| CYP3A4 inhibition | - | 0.5145 | 51.45% |
| CYP2C9 inhibition | - | 0.7346 | 73.46% |
| CYP2C19 inhibition | - | 0.7628 | 76.28% |
| CYP2D6 inhibition | - | 0.6726 | 67.26% |
| CYP1A2 inhibition | + | 0.5437 | 54.37% |
| CYP2C8 inhibition | - | 0.6186 | 61.86% |
| CYP inhibitory promiscuity | - | 0.6245 | 62.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6940 | 69.40% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8945 | 89.45% |
| Skin irritation | - | 0.7968 | 79.68% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5660 | 56.60% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6615 | 66.15% |
| Acute Oral Toxicity (c) | I | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7606 | 76.06% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.6560 | 65.60% |
| Aromatase binding | + | 0.6546 | 65.46% |
| PPAR gamma | + | 0.6662 | 66.62% |
| Honey bee toxicity | - | 0.8110 | 81.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 99.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.67% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.19% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.01% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.96% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.49% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.60% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.47% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.44% | 92.68% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.89% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.43% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.36% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.14% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.84% | 80.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.67% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.30% | 91.07% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.36% | 93.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.89% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.63% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53392667 |
| LOTUS | LTS0234796 |
| wikiData | Q77565463 |