Naphthgeranine C
| Internal ID | d24c24cb-75d8-4c62-8d23-fbf051d19628 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3S,4aS,12bR)-3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione |
| SMILES (Canonical) | CC1(C2CC(C(=CC2C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)CO)O)C |
| SMILES (Isomeric) | CC1([C@H]2C[C@@H](C(=C[C@H]2C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)CO)O)C |
| InChI | InChI=1S/C20H20O7/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/h3-5,10,12-13,21-24H,6-7H2,1-2H3/t10-,12+,13+/m1/s1 |
| InChI Key | SAUXNHFIRMCZCG-WXHSDQCUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 137109-45-6 |
| DTXSID30929715 |
| (3S,4aS,12bR)-3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione |
| 3,8,10-Trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-benzo[d]naphtho[2,3-b]pyran-7,12-dione |
| 4H-Benzo(d)naphtho(2,3-b)pyran-7,12-dione, 3,4a,5,12b-tetrahydro-3,8,10-trihydroxy-2-(hydroxymethyl)-5,5-dimethyl-, (3S-(3alpha,4aalpha,12balpha))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | - | 0.6214 | 62.14% |
| Blood Brain Barrier | + | 0.5010 | 50.10% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6913 | 69.13% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6964 | 69.64% |
| P-glycoprotein inhibitior | - | 0.7929 | 79.29% |
| P-glycoprotein substrate | - | 0.6890 | 68.90% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8366 | 83.66% |
| CYP3A4 inhibition | - | 0.7188 | 71.88% |
| CYP2C9 inhibition | - | 0.5786 | 57.86% |
| CYP2C19 inhibition | - | 0.5719 | 57.19% |
| CYP2D6 inhibition | - | 0.7038 | 70.38% |
| CYP1A2 inhibition | + | 0.5857 | 58.57% |
| CYP2C8 inhibition | + | 0.4621 | 46.21% |
| CYP inhibitory promiscuity | - | 0.6422 | 64.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7058 | 70.58% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8478 | 84.78% |
| Skin irritation | - | 0.7142 | 71.42% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | + | 0.5436 | 54.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4689 | 46.89% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7791 | 77.91% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5894 | 58.94% |
| Acute Oral Toxicity (c) | III | 0.6030 | 60.30% |
| Estrogen receptor binding | + | 0.8853 | 88.53% |
| Androgen receptor binding | + | 0.7573 | 75.73% |
| Thyroid receptor binding | - | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.8838 | 88.38% |
| Aromatase binding | + | 0.7750 | 77.50% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.8031 | 80.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 | 97.93% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.91% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.79% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.75% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.19% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.35% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.60% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.35% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.14% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.08% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.57% | 97.79% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.67% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.49% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.91% | 91.49% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.51% | 91.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.35% | 93.03% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.28% | 92.68% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.94% | 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 | 132027 |
| LOTUS | LTS0160577 |
| wikiData | Q82904785 |