NPs Basic Information
|
Name |
saadamycin
|
| Molecular Formula | C8H8O5 | |
| IUPAC Name* |
(5-hydroxy-2-oxopyran-4-yl)methylacetate
|
|
| SMILES |
CC(=O)OCc1cc(=O)occ1O
|
|
| InChI |
InChI=1S/C8H8O5/c1-5(9)12-3-6-2-8(11)13-4-7(6)10/h2,4,10H,3H2,1H3
|
|
| InChIKey |
ABVVAMNPGZCMOL-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: | 184.15 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.632 | MDCK Permeability: | 0.00003360 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.052 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.138 |
| 30% Bioavailability (F30%): | 0.744 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.214 | Plasma Protein Binding (PPB): | 50.46% |
| Volume Distribution (VD): | 0.495 | Fu: | 67.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.506 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.486 |
| CYP2D6-inhibitor: | 0.098 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 10.682 | Half-life (T1/2): | 0.927 |
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ADMET: Toxicity
| hERG Blockers: | 0.226 | Human Hepatotoxicity (H-HT): | 0.156 |
| Drug-inuced Liver Injury (DILI): | 0.553 | AMES Toxicity: | 0.136 |
| Rat Oral Acute Toxicity: | 0.29 | Maximum Recommended Daily Dose: | 0.056 |
| Skin Sensitization: | 0.264 | Carcinogencity: | 0.682 |
| Eye Corrosion: | 0.763 | Eye Irritation: | 0.941 |
| Respiratory Toxicity: | 0.117 |
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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 | ||
| ENC002506 |  |
0.550 | D0U0OT |  |
0.250 | ||
| ENC005611 |  |
0.471 | D0Y6KO |  |
0.246 | ||
| ENC003614 |  |
0.458 | D0BA6T |  |
0.233 | ||
| ENC006096 |  |
0.458 | D01WJL |  |
0.231 | ||
| ENC005024 |  |
0.400 | D0C4YC |  |
0.231 | ||
| ENC005612 |  |
0.364 | D01PLN |  |
0.230 | ||
| ENC005903 |  |
0.353 | D0GY5Z |  |
0.228 | ||
| ENC000101 |  |
0.348 | D01ZEC |  |
0.228 | ||
| ENC004142 |  |
0.333 | D0S2BT |  |
0.226 | ||
| ENC002754 |  |
0.328 | D0E9CD |  |
0.226 | ||