NPs Basic Information
|
Name |
(4S,5S)-Alterpyrone A
|
| Molecular Formula | C14H18O5 | |
| IUPAC Name* |
2-[1-(2-hydroxy-4-methoxy-3-methyl-2H-pyran-6-yl)ethyl]-3-methyl-2H-furan-5-one
|
|
| SMILES |
COC1=C(C)C(O)OC(C(C)C2OC(=O)C=C2C)=C1
|
|
| InChI |
InChI=1S/C14H18O5/c1-7-5-12(15)19-13(7)8(2)11-6-10(17-4)9(3)14(16)18-11/h5-6,8,13-14,16H,1-4H3/t8-,13-,14?/m1/s1
|
|
| InChIKey |
FHUWCOXVKMHPFW-WVFHUAONSA-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: | 266.29 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.97 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.586 |
| 30% Bioavailability (F30%): | 0.408 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.547 | Plasma Protein Binding (PPB): | 92.93% |
| Volume Distribution (VD): | 1.06 | Fu: | 8.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.511 | CYP1A2-substrate: | 0.74 |
| CYP2C19-inhibitor: | 0.246 | CYP2C19-substrate: | 0.77 |
| CYP2C9-inhibitor: | 0.169 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.194 |
| CYP3A4-inhibitor: | 0.156 | CYP3A4-substrate: | 0.475 |
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ADMET: Excretion
| Clearance (CL): | 7.16 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.911 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.549 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.726 | Carcinogencity: | 0.527 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.085 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC004629 |  |
0.500 | D09PJX |  |
0.211 | ||
| ENC004628 |  |
0.500 | D0G4KG |  |
0.209 | ||
| ENC004627 |  |
0.500 | D0L1WV |  |
0.205 | ||
| ENC004382 |  |
0.306 | D0S5CH |  |
0.200 | ||
| ENC005907 |  |
0.303 | D03SKD |  |
0.196 | ||
| ENC003147 |  |
0.290 | D0C1SF |  |
0.196 | ||
| ENC004992 |  |
0.286 | D0FA2O |  |
0.195 | ||
| ENC004297 |  |
0.272 | D0Z7KE |  |
0.190 | ||
| ENC002669 |  |
0.270 | D0K7LU |  |
0.190 | ||
| ENC003428 |  |
0.268 | D0X5KF |  |
0.188 | ||