Naphthgeranine E
| Internal ID | 8d23c83e-411f-4041-a383-088d73e7b514 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethylnaphtho[2,3-c]isochromene-7,12-dione |
| SMILES (Canonical) | CC1(C2=C(C=C(C(=C2)O)CO)C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)C |
| SMILES (Isomeric) | CC1(C2=C(C=C(C(=C2)O)CO)C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)C |
| InChI | InChI=1S/C20H16O7/c1-20(2)12-6-13(23)8(7-21)3-10(12)16-17(25)11-4-9(22)5-14(24)15(11)18(26)19(16)27-20/h3-6,21-24H,7H2,1-2H3 |
| InChI Key | ICTWTPJJRPUOMP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 137109-47-8 |
| 3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethylnaphtho[2,3-c]isochromene-7,12-dione |
| DTXSID30160080 |
| 5H-Benzo(d)naphtho(2,3-b)pyran-7,12-dione, 3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethyl- |
| 3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethylnaphtho(2,3-c)isochromene-7,12-dione |
| RefChem:164662 |
| DTXCID0082571 |
| SCHEMBL29884516 |
| CHEBI:219692 |
| 3,8,10-Trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-5H-benzo[d]naphtho[2,3-b]pyran-7,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | + | 0.5287 | 52.87% |
| Blood Brain Barrier | - | 0.6346 | 63.46% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7279 | 72.79% |
| OATP2B1 inhibitior | + | 0.5733 | 57.33% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6371 | 63.71% |
| P-glycoprotein inhibitior | - | 0.7757 | 77.57% |
| P-glycoprotein substrate | - | 0.8663 | 86.63% |
| CYP3A4 substrate | + | 0.6189 | 61.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.7965 | 79.65% |
| CYP2C9 inhibition | + | 0.7880 | 78.80% |
| CYP2C19 inhibition | + | 0.5907 | 59.07% |
| CYP2D6 inhibition | - | 0.7921 | 79.21% |
| CYP1A2 inhibition | + | 0.7161 | 71.61% |
| CYP2C8 inhibition | - | 0.6157 | 61.57% |
| CYP inhibitory promiscuity | + | 0.6997 | 69.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7196 | 71.96% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.6555 | 65.55% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6510 | 65.10% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.7138 | 71.38% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5514 | 55.14% |
| Acute Oral Toxicity (c) | III | 0.5985 | 59.85% |
| Estrogen receptor binding | + | 0.9018 | 90.18% |
| Androgen receptor binding | + | 0.7227 | 72.27% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.8610 | 86.10% |
| Aromatase binding | + | 0.7752 | 77.52% |
| PPAR gamma | + | 0.7703 | 77.03% |
| Honey bee toxicity | - | 0.9219 | 92.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9737 | 97.37% |
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 | 99.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.38% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.79% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.90% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.31% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.10% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.82% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.27% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.49% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.50% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.54% | 91.71% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.07% | 85.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.83% | 93.99% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.79% | 80.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.87% | 96.21% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.54% | 96.12% |
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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| PubChem | 132028 |
| LOTUS | LTS0042415 |
| wikiData | Q83028462 |