6-O-Demethylnigerone
| Internal ID | 645f7777-fecb-46d7-ac13-10a3f55268e4 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5,6-dihydroxy-10-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-8-methoxy-2-methylbenzo[g]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3 |
| InChI Key | YPBKRWIKGTUGIL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H24O10 |
| Molecular Weight | 556.50 g/mol |
| Exact Mass | 556.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 6'-O-demethylnigerone |
| DTXSID001112903 |
| (10S)-5,5',6-Trihydroxy-6',8,8'-trimethoxy-2,2'-dimethyl[10,10'-bi-4H-naphtho[2,3-b]pyran]-4,4'-dione |
| 76045-68-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9326 | 93.26% |
| Caco-2 | + | 0.4916 | 49.16% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7878 | 78.78% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8509 | 85.09% |
| P-glycoprotein inhibitior | + | 0.7847 | 78.47% |
| P-glycoprotein substrate | - | 0.7374 | 73.74% |
| CYP3A4 substrate | + | 0.5683 | 56.83% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | + | 0.7261 | 72.61% |
| CYP2C9 inhibition | - | 0.6365 | 63.65% |
| CYP2C19 inhibition | - | 0.6681 | 66.81% |
| CYP2D6 inhibition | - | 0.7216 | 72.16% |
| CYP1A2 inhibition | - | 0.5718 | 57.18% |
| CYP2C8 inhibition | + | 0.4921 | 49.21% |
| CYP inhibitory promiscuity | + | 0.5498 | 54.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4984 | 49.84% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.7238 | 72.38% |
| Skin irritation | - | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7742 | 77.42% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9575 | 95.75% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6571 | 65.71% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.8425 | 84.25% |
| Androgen receptor binding | + | 0.7760 | 77.60% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.7849 | 78.49% |
| Aromatase binding | + | 0.5409 | 54.09% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8108 | 81.08% |
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 | 98.70% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.46% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.51% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.86% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.79% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.67% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.42% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.38% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 86.85% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.05% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.19% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.96% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.93% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.48% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.81% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.47% | 94.42% |
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 | 131751437 |
| LOTUS | LTS0215278 |
| wikiData | Q77425011 |