6-methoxy-3,3-dimethylpyrano[2,3-c]acridin-7-ol
| Internal ID | e20a0bea-8d1d-4cb8-be2d-a60e6f80d137 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones |
| IUPAC Name | 6-methoxy-3,3-dimethylpyrano[2,3-c]acridin-7-ol |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=C(C3=C(C4=CC=CC=C4N=C23)O)OC)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=C(C3=C(C4=CC=CC=C4N=C23)O)OC)C |
| InChI | InChI=1S/C19H17NO3/c1-19(2)9-8-12-14(23-19)10-15(22-3)16-17(12)20-13-7-5-4-6-11(13)18(16)21/h4-10H,1-3H3,(H,20,21) |
| InChI Key | NEYQKEUFRBPEJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H17NO3 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 51.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-methoxy-3,3-dimethylpyrano[2,3-c]acridin-7-ol](https://plantaedb.com/storage/docs/compounds/2023/07/6-methoxy-33-dimethylpyrano23-cacridin-7-ol.jpg "2D Structure of 6-methoxy-3,3-dimethylpyrano[2,3-c]acridin-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.8610 | 86.10% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6800 | 68.00% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9074 | 90.74% |
| OATP1B3 inhibitior | + | 0.9727 | 97.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9124 | 91.24% |
| P-glycoprotein inhibitior | - | 0.4476 | 44.76% |
| P-glycoprotein substrate | - | 0.7081 | 70.81% |
| CYP3A4 substrate | + | 0.6180 | 61.80% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7931 | 79.31% |
| CYP3A4 inhibition | - | 0.6584 | 65.84% |
| CYP2C9 inhibition | - | 0.7731 | 77.31% |
| CYP2C19 inhibition | + | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.7746 | 77.46% |
| CYP1A2 inhibition | + | 0.7509 | 75.09% |
| CYP2C8 inhibition | + | 0.8036 | 80.36% |
| CYP inhibitory promiscuity | + | 0.5621 | 56.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4751 | 47.51% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | + | 0.8635 | 86.35% |
| Skin irritation | - | 0.8321 | 83.21% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4662 | 46.62% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5297 | 52.97% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6438 | 64.38% |
| Acute Oral Toxicity (c) | III | 0.6258 | 62.58% |
| Estrogen receptor binding | + | 0.9373 | 93.73% |
| Androgen receptor binding | + | 0.6752 | 67.52% |
| Thyroid receptor binding | + | 0.9137 | 91.37% |
| Glucocorticoid receptor binding | + | 0.9155 | 91.55% |
| Aromatase binding | + | 0.8596 | 85.96% |
| PPAR gamma | + | 0.7893 | 78.93% |
| Honey bee toxicity | - | 0.8888 | 88.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5651 | 56.51% |
| Fish aquatic toxicity | - | 0.4312 | 43.12% |
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 | 99.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.35% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.43% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.37% | 89.44% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.30% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.00% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.81% | 93.99% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.22% | 90.20% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.52% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.38% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.22% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.66% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.62% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.01% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.95% | 100.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.38% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.36% | 99.17% |
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