NPs Basic Information
|
Name |
Alterpyrone I
|
| Molecular Formula | C18H23NO7 | |
| IUPAC Name* |
methyl3-hydroxy-2-[[5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhexa-2,4-dienoyl]amino]propanoate
|
|
| SMILES |
COC(=O)C(CO)NC(=O)C=C(C)C=C(C)c1cc(OC)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C18H23NO7/c1-10(7-16(21)19-13(9-20)18(23)25-5)6-11(2)14-8-15(24-4)12(3)17(22)26-14/h6-8,13,20H,9H2,1-5H3,(H,19,21)/b10-7+,11-6+
|
|
| InChIKey |
ZYOGXLSJAVHUTP-NXAIOARDSA-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: | 365.38 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 26 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.672 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.166 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 58.54% |
| Volume Distribution (VD): | 1.139 | Fu: | 57.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.328 |
| CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.209 |
| CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.063 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.394 |
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ADMET: Excretion
| Clearance (CL): | 6.205 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.881 |
| Drug-inuced Liver Injury (DILI): | 0.355 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC003181 |  |
0.562 | D05QDC |  |
0.304 | ||
| ENC003751 |  |
0.543 | D0B1IP |  |
0.299 | ||
| ENC003737 |  |
0.525 | D0E6OC |  |
0.236 | ||
| ENC003261 |  |
0.521 | D0L5FY |  |
0.233 | ||
| ENC005947 |  |
0.500 | D06TQZ |  |
0.230 | ||
| ENC004630 |  |
0.481 | D0Q0PR |  |
0.229 | ||
| ENC004631 |  |
0.481 | D00HDU |  |
0.225 | ||
| ENC003510 |  |
0.473 | D00WVW |  |
0.224 | ||
| ENC004632 |  |
0.463 | D0U9QU |  |
0.217 | ||
| ENC002477 |  |
0.461 | D02XJY |  |
0.216 | ||