(S)-1-methyl-4-(6-methylhept-5-en-2-yl)phenazine-2,3-diol
| Internal ID | b3145740-20f6-463a-9e2f-afd90b82088c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]phenazine-2,3-diol |
| SMILES (Canonical) | CC1=C(C(=C(C2=NC3=CC=CC=C3N=C12)C(C)CCC=C(C)C)O)O |
| SMILES (Isomeric) | CC1=C(C(=C(C2=NC3=CC=CC=C3N=C12)[C@@H](C)CCC=C(C)C)O)O |
| InChI | InChI=1S/C21H24N2O2/c1-12(2)8-7-9-13(3)17-19-18(14(4)20(24)21(17)25)22-15-10-5-6-11-16(15)23-19/h5-6,8,10-11,13,24-25H,7,9H2,1-4H3/t13-/m0/s1 |
| InChI Key | DLURXLKBFFIUFB-ZDUSSCGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24N2O2 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 66.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| BDBM50292391 |
| (S)-1-methyl-4-(6-methylhept-5-en-2-yl)phenazine-2,3-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5195 | 51.95% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8439 | 84.39% |
| P-glycoprotein inhibitior | - | 0.5521 | 55.21% |
| P-glycoprotein substrate | - | 0.8641 | 86.41% |
| CYP3A4 substrate | - | 0.5161 | 51.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7618 | 76.18% |
| CYP3A4 inhibition | - | 0.8849 | 88.49% |
| CYP2C9 inhibition | - | 0.6181 | 61.81% |
| CYP2C19 inhibition | - | 0.5591 | 55.91% |
| CYP2D6 inhibition | - | 0.6882 | 68.82% |
| CYP1A2 inhibition | + | 0.7552 | 75.52% |
| CYP2C8 inhibition | - | 0.7368 | 73.68% |
| CYP inhibitory promiscuity | + | 0.7492 | 74.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.6723 | 67.23% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7980 | 79.80% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.7487 | 74.87% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5727 | 57.27% |
| Acute Oral Toxicity (c) | III | 0.6077 | 60.77% |
| Estrogen receptor binding | + | 0.5679 | 56.79% |
| Androgen receptor binding | + | 0.6228 | 62.28% |
| Thyroid receptor binding | + | 0.7015 | 70.15% |
| Glucocorticoid receptor binding | + | 0.7311 | 73.11% |
| Aromatase binding | + | 0.5266 | 52.66% |
| PPAR gamma | + | 0.7867 | 78.67% |
| Honey bee toxicity | - | 0.9463 | 94.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.07% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.79% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.35% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.16% | 94.62% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.22% | 87.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.19% | 91.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.11% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.05% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.02% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135528669 |
| LOTUS | LTS0213229 |
| wikiData | Q104984713 |