NPs Basic Information
|
Name |
Nalgiovensin
|
| Molecular Formula | C18H16O6 | |
| IUPAC Name* |
1,8-dihydroxy-3-(2-hydroxypropyl)-6-methoxyanthracene-9,10-dione
|
|
| SMILES |
CC(CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O
|
|
| InChI |
InChI=1S/C18H16O6/c1-8(19)3-9-4-11-15(13(20)5-9)18(23)16-12(17(11)22)6-10(24-2)7-14(16)21/h4-8,19-21H,3H2,1-2H3
|
|
| InChIKey |
YAPGYRNJMRQZTJ-UHFFFAOYSA-N
|
|
| Synonyms |
Nalgiovensin; 569-04-0
|
|
| CAS | NA | |
| PubChem CID | 12313085 | |
| 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: | 328.3 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.191 | MDCK Permeability: | 0.00000531 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.868 |
| Human Intestinal Absorption (HIA): | 0.105 | 20% Bioavailability (F20%): | 0.876 |
| 30% Bioavailability (F30%): | 0.881 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 95.68% |
| Volume Distribution (VD): | 0.498 | Fu: | 9.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.942 | CYP1A2-substrate: | 0.91 |
| CYP2C19-inhibitor: | 0.076 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.635 | CYP2C9-substrate: | 0.821 |
| CYP2D6-inhibitor: | 0.241 | CYP2D6-substrate: | 0.354 |
| CYP3A4-inhibitor: | 0.12 | CYP3A4-substrate: | 0.133 |
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ADMET: Excretion
| Clearance (CL): | 11.099 | Half-life (T1/2): | 0.841 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.928 | AMES Toxicity: | 0.566 |
| Rat Oral Acute Toxicity: | 0.066 | Maximum Recommended Daily Dose: | 0.806 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.092 |
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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 | ||
| ENC001497 |  |
0.812 | D07MGA |  |
0.313 | ||
| ENC005489 |  |
0.757 | D0N1FS |  |
0.302 | ||
| ENC000362 |  |
0.743 | D06GCK |  |
0.276 | ||
| ENC000966 |  |
0.632 | D0U3YB |  |
0.276 | ||
| ENC001058 |  |
0.627 | D04AIT |  |
0.268 | ||
| ENC005227 |  |
0.627 | D0U0OT |  |
0.265 | ||
| ENC000930 |  |
0.627 | D06RGG |  |
0.265 | ||
| ENC000913 |  |
0.623 | D03TPR |  |
0.265 | ||
| ENC000336 |  |
0.610 | D0AZ8C |  |
0.264 | ||
| ENC001971 |  |
0.603 | D0K8KX |  |
0.263 | ||