NPs Basic Information
|
Name |
1,3,7-Trihydroxy-6-methylanthraquinone
|
| Molecular Formula | C15H10O5 | |
| IUPAC Name* |
1,3,7-trihydroxy-6-methylanthracene-9,10-dione
|
|
| SMILES |
CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O
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|
| InChI |
InChI=1S/C15H10O5/c1-6-2-8-9(5-11(6)17)15(20)13-10(14(8)19)3-7(16)4-12(13)18/h2-5,16-18H,1H3
|
|
| InChIKey |
PITSMBKUFBFUFW-UHFFFAOYSA-N
|
|
| Synonyms |
1,3,7-Trihydroxy-6-methylanthraquinone; 9,10-Dihydro-6-methyl-9,10-dioxoanthracene-1,3,7-triol
|
|
| CAS | NA | |
| PubChem CID | 14524514 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 270.24 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.583 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.097 | MDCK Permeability: | 0.00001070 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.292 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 98.93% |
| Volume Distribution (VD): | 0.522 | Fu: | 1.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.938 | CYP1A2-substrate: | 0.221 |
| CYP2C19-inhibitor: | 0.086 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.537 | CYP2C9-substrate: | 0.401 |
| CYP2D6-inhibitor: | 0.289 | CYP2D6-substrate: | 0.18 |
| CYP3A4-inhibitor: | 0.735 | CYP3A4-substrate: | 0.132 |
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ADMET: Excretion
| Clearance (CL): | 10.06 | Half-life (T1/2): | 0.549 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.046 |
| Drug-inuced Liver Injury (DILI): | 0.894 | AMES Toxicity: | 0.804 |
| Rat Oral Acute Toxicity: | 0.064 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.301 | Carcinogencity: | 0.332 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.052 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000930 |  |
0.762 | D07MGA |  |
0.369 | ||
| ENC005227 |  |
0.762 | D04AIT |  |
0.366 | ||
| ENC000094 |  |
0.714 | D0K8KX |  |
0.357 | ||
| ENC000335 |  |
0.642 | D0AZ8C |  |
0.288 | ||
| ENC001058 |  |
0.632 | D0N1FS |  |
0.283 | ||
| ENC000935 |  |
0.620 | D07EXH |  |
0.279 | ||
| ENC001929 |  |
0.620 | D06GCK |  |
0.255 | ||
| ENC002031 |  |
0.609 | D03GET |  |
0.250 | ||
| ENC000939 |  |
0.586 | D01XDL |  |
0.246 | ||
| ENC001971 |  |
0.583 | D0H1AR |  |
0.243 | ||