NPs Basic Information
|
Name |
Monomeric carviolin
|
| Molecular Formula | C16H12O6 | |
| IUPAC Name* |
1,3-dihydroxy-6-(hydroxymethyl)-8-methoxyanthracene-9,10-dione
|
|
| SMILES |
COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O
|
|
| InChI |
InChI=1S/C16H12O6/c1-22-12-3-7(6-17)2-9-14(12)16(21)13-10(15(9)20)4-8(18)5-11(13)19/h2-5,17-19H,6H2,1H3
|
|
| InChIKey |
XNMZBRJAWRIJII-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: |
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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: | 300.27 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.667 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.227 | MDCK Permeability: | 0.00000456 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.522 | 20% Bioavailability (F20%): | 0.538 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 93.65% |
| Volume Distribution (VD): | 0.553 | Fu: | 10.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.935 | CYP1A2-substrate: | 0.587 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.399 | CYP2C9-substrate: | 0.64 |
| CYP2D6-inhibitor: | 0.121 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.143 | CYP3A4-substrate: | 0.042 |
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ADMET: Excretion
| Clearance (CL): | 8.239 | Half-life (T1/2): | 0.887 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.37 | AMES Toxicity: | 0.44 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.912 |
| Skin Sensitization: | 0.913 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.043 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.777 |
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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 | ||
 |
D07MGA |  |
0.391 | ||||
|
D0N1FS |  |
0.330 | ||||
|
D0AZ8C |  |
0.328 | ||||
|
D04AIT |  |
0.311 | ||||
|
D0K8KX |  |
0.304 | ||||
|
D06GCK |  |
0.303 | ||||
|
D0C9XJ |  |
0.287 | ||||
|
D07VLY |  |
0.287 | ||||
|
D01XWG |  |
0.273 | ||||
|
D0R3JB |  |
0.261 | ||||