NPs Basic Information
|
Name |
5-chloro-6,8,10-trihydorxy-1-methoxy-3-methyl-9(10H)-anthracenone
|
| Molecular Formula | C16H13ClO5 | |
| IUPAC Name* |
4-chloro-1,3,10-trihydroxy-8-methoxy-6-methyl-10H-anthracen-9-one
|
|
| SMILES |
COc1cc(C)cc2c1C(=O)c1c(O)cc(O)c(Cl)c1C2O
|
|
| InChI |
InChI=1S/C16H13ClO5/c1-6-3-7-11(10(4-6)22-2)16(21)12-8(18)5-9(19)14(17)13(12)15(7)20/h3-5,15,18-20H,1-2H3
|
|
| InChIKey |
XLQCTJILGLSGOE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 320.73 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.748 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.075 | MDCK Permeability: | 0.00000768 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.139 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.959 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 97.49% |
| Volume Distribution (VD): | 0.503 | Fu: | 5.48% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.925 | CYP1A2-substrate: | 0.898 |
| CYP2C19-inhibitor: | 0.141 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.691 | CYP2C9-substrate: | 0.821 |
| CYP2D6-inhibitor: | 0.18 | CYP2D6-substrate: | 0.354 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.104 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.851 | Half-life (T1/2): | 0.737 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.566 |
| Rat Oral Acute Toxicity: | 0.147 | Maximum Recommended Daily Dose: | 0.91 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.112 |
| Eye Corrosion: | 0.057 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.59 |
——————————————————————————————————————————
*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 | ||
| ENC005317 |  |
1.000 | D07MGA |  |
0.364 | ||
| ENC005189 |  |
1.000 | D06GCK |  |
0.306 | ||
| ENC002987 |  |
0.690 | D0AZ8C |  |
0.287 | ||
| ENC005188 |  |
0.689 | D0K8KX |  |
0.266 | ||
| ENC002577 |  |
0.639 | D01XWG |  |
0.266 | ||
| ENC002849 |  |
0.518 | D0C1SF |  |
0.265 | ||
| ENC003309 |  |
0.483 | D07VLY |  |
0.260 | ||
| ENC005315 |  |
0.440 | D0C9XJ |  |
0.260 | ||
| ENC003159 |  |
0.403 | D04AIT |  |
0.258 | ||
| ENC005316 |  |
0.403 | D0R9WP |  |
0.243 | ||