Physcione
| Internal ID | 0217ac44-e7e1-47f3-b09b-8263897c1579 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| InChI | InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 |
| InChI Key | FFWOKTFYGVYKIR-UHFFFAOYSA-N |
| Popularity | 1,744 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 521-61-9 |
| Physcione |
| Parietin |
| Rheochrysidin |
| Emodin 3-methyl ether |
| 1,8-Dihydroxy-3-methoxy-6-methylanthraquinone |
| 1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione |
| Parienin |
| NSC 251670 |
| Emodin monomethyl ether |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.8258 | 82.58% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8793 | 87.93% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8321 | 83.21% |
| P-glycoprotein inhibitior | - | 0.7411 | 74.11% |
| P-glycoprotein substrate | - | 0.9844 | 98.44% |
| CYP3A4 substrate | - | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.7920 | 79.20% |
| CYP2C9 inhibition | - | 0.5134 | 51.34% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.6897 | 68.97% |
| CYP1A2 inhibition | + | 0.9394 | 93.94% |
| CYP2C8 inhibition | - | 0.8472 | 84.72% |
| CYP inhibitory promiscuity | - | 0.6486 | 64.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | + | 0.9533 | 95.33% |
| Skin irritation | - | 0.6551 | 65.51% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | + | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6634 | 66.34% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.8305 | 83.05% |
| skin sensitisation | - | 0.9543 | 95.43% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7839 | 78.39% |
| Acute Oral Toxicity (c) | II | 0.7516 | 75.16% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | - | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.8550 | 85.50% |
| Aromatase binding | + | 0.5446 | 54.46% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.9043 | 90.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9706 | 97.06% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] |
14125.4 nM |
Potency |
via CMAUP
|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
28183.8 nM |
Potency |
via CMAUP
|
| CHEMBL2524 | P06280 | Alpha-galactosidase A |
35481.3 nM |
Potency |
via CMAUP
|
| CHEMBL2903 | P16050 | Arachidonate 15-lipoxygenase |
12589.3 nM |
Potency |
via CMAUP
|
| CHEMBL248 | P08246 | Leukocyte elastase |
6200 nM |
IC50 |
PMID: 1578486
|
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
35481.3 nM |
Potency |
via CMAUP
|
| CHEMBL1293224 | P10636 | Microtubule-associated protein tau |
3548.1 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.30% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.81% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.10% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.32% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.44% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.43% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.45% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.61% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.18% | 92.68% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.94% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.33% | 91.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.32% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 91.07% |
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.
To see more specific details click the taxa you are interested in.
| PubChem | 10639 |
| NPASS | NPC312929 |
| ChEMBL | CHEMBL42624 |
| LOTUS | LTS0052688 |
| wikiData | Q1668551 |