(2S)-2,4,9-trihydroxy-6-methoxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione
| Internal ID | 40750872-4bd7-40f1-8c3c-b3d52f4a169f |
| Taxonomy | Benzenoids > Phenalanes |
| IUPAC Name | (2S)-2,4,9-trihydroxy-6-methoxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione |
| SMILES (Canonical) | CC1=CC(=C2C3=C(C(=CC(=C13)OC)O)C(=O)C(C2=O)(CC(=O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C3=C(C(=CC(=C13)OC)O)C(=O)[C@@](C2=O)(CC(=O)C)O)O |
| InChI | InChI=1S/C18H16O7/c1-7-4-9(20)13-15-12(7)11(25-3)5-10(21)14(15)17(23)18(24,16(13)22)6-8(2)19/h4-5,20-21,24H,6H2,1-3H3/t18-/m0/s1 |
| InChI Key | LJOMNUOFKLTARM-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 124190-19-8 |
| FR 901235 |
| FR-901235 |
| CHEBI:221750 |
| (2S)-2,4,9-trihydroxy-6-methoxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.6276 | 62.76% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 0.7118 | 71.18% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.8840 | 88.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7480 | 74.80% |
| P-glycoprotein inhibitior | - | 0.8510 | 85.10% |
| P-glycoprotein substrate | - | 0.8670 | 86.70% |
| CYP3A4 substrate | + | 0.5503 | 55.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.7535 | 75.35% |
| CYP2C9 inhibition | - | 0.9163 | 91.63% |
| CYP2C19 inhibition | - | 0.8652 | 86.52% |
| CYP2D6 inhibition | - | 0.7865 | 78.65% |
| CYP1A2 inhibition | + | 0.6476 | 64.76% |
| CYP2C8 inhibition | - | 0.6886 | 68.86% |
| CYP inhibitory promiscuity | - | 0.8766 | 87.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9332 | 93.32% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | + | 0.5384 | 53.84% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5636 | 56.36% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8705 | 87.05% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5234 | 52.34% |
| Acute Oral Toxicity (c) | III | 0.6057 | 60.57% |
| Estrogen receptor binding | + | 0.7232 | 72.32% |
| Androgen receptor binding | + | 0.6013 | 60.13% |
| Thyroid receptor binding | - | 0.6210 | 62.10% |
| Glucocorticoid receptor binding | + | 0.6835 | 68.35% |
| Aromatase binding | + | 0.6139 | 61.39% |
| PPAR gamma | + | 0.7209 | 72.09% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 | 98.67% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.25% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.38% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.18% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.05% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.04% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.92% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.21% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.08% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.49% | 99.17% |
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 | 139588941 |
| LOTUS | LTS0030471 |
| wikiData | Q105152690 |